N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H15F6N5O2S — CID 2012372

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F6N5O2S/c23-21(24,25)14-8-15(22(26,27)28)10-16(9-14)30-18(34)12-36-20-32-31-19(13-3-5-29-6-4-13)33(20)11-17-2-1-7-35-17/h1-10H,11-12H2,(H,30,34)
InChIKeyYLQOUDJVXJVDHU-UHFFFAOYSA-N
MW527.45 g/mol
LogP5.75
Rot. Bonds7

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2012372) has the molecular formula C22H15F6N5O2S and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2012372
Molecular FormulaC22H15F6N5O2S
Molecular Weight527.45 g/mol
Exact Mass527.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F6N5O2S/c23-21(24,25)14-8-15(22(26,27)28)10-16(9-14)30-18(34)12-36-20-32-31-19(13-3-5-29-6-4-13)33(20)11-17-2-1-7-35-17/h1-10H,11-12H2,(H,30,34)
InChIKeyYLQOUDJVXJVDHU-UHFFFAOYSA-N
XLogP5.75
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132371
2-[[4-(furan-2-ylmethyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2048524
N-(4-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 662687
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168945
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047315
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16586680
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3327719
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950194
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8537859

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2012372) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YLQOUDJVXJVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O2S/c23-21(24,25)14-8-15(22(26,27)28)10-16(9-14)30-18(34)12-36-20-32-31-19(13-3-5-29-6-4-13)33(20)11-17-2-1-7-35-17/h1-10H,11-12H2,(H,30,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 527.45 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2012372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).