1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea

C22H18ClF6N9O3 — CID 155165544

IUPAC1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C22H18ClF6N9O3/c23-13-5-3-12(4-6-13)17-35-37(20(41)36(17)8-15(39)22(27,28)29)9-16-32-11-38(34-16)18-14(2-1-7-30-18)33-19(40)31-10-21(24,25)26/h1-7,11,15,39H,8-10H2,(H2,31,33,40)
InChIKeyCULORNPSMPMXEL-UHFFFAOYSA-N
MW605.89 g/mol
LogP3.00
Rot. Bonds8

About 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 155165544) has the molecular formula C22H18ClF6N9O3 and a molecular weight of 605.89 g/mol. Its IUPAC name is 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID155165544
Molecular FormulaC22H18ClF6N9O3
Molecular Weight605.89 g/mol
Exact Mass605.11
IUPAC Name1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C22H18ClF6N9O3/c23-13-5-3-12(4-6-13)17-35-37(20(41)36(17)8-15(39)22(27,28)29)9-16-32-11-38(34-16)18-14(2-1-7-30-18)33-19(40)31-10-21(24,25)26/h1-7,11,15,39H,8-10H2,(H2,31,33,40)
InChIKeyCULORNPSMPMXEL-UHFFFAOYSA-N
XLogP3.00
TPSA144.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.89
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 155071483
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-2-methoxyacetamide
CID 155165503
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide
CID 151450238
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-methylpyridine-3-carboxamide
CID 155071604
5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 160713981
3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylic acid
CID 142564763
5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 155071468
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide
CID 155165767
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 142564795
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 142564397
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
CID 155071387
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 155186351

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea (CID 155165544) is 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is CULORNPSMPMXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF6N9O3/c23-13-5-3-12(4-6-13)17-35-37(20(41)36(17)8-15(39)22(27,28)29)9-16-32-11-38(34-16)18-14(2-1-7-30-18)33-19(40)31-10-21(24,25)26/h1-7,11,15,39H,8-10H2,(H2,31,33,40).
What are the key properties of 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 605.89 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 155165544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).