1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea

C14H14F3N9O — CID 124851627

IUPAC1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)c1nnnn1C
InChIInChI=1S/C14H14F3N9O/c1-8(12-22-23-24-25(12)2)20-13(27)21-9-3-4-11(26-7-18-6-19-26)10(5-9)14(15,16)17/h3-8H,1-2H3,(H2,20,21,27)/t8-/m0/s1
InChIKeySPUIUGJXKNVFAL-QMMMGPOBSA-N
MW381.32 g/mol
LogP1.69
Rot. Bonds4

About 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea

1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 124851627) has the molecular formula C14H14F3N9O and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
PubChem CID124851627
Molecular FormulaC14H14F3N9O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC Name1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)c1nnnn1C
InChIInChI=1S/C14H14F3N9O/c1-8(12-22-23-24-25(12)2)20-13(27)21-9-3-4-11(26-7-18-6-19-26)10(5-9)14(15,16)17/h3-8H,1-2H3,(H2,20,21,27)/t8-/m0/s1
InChIKeySPUIUGJXKNVFAL-QMMMGPOBSA-N
XLogP1.69
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
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CID 126785668
1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 60614554
4-imidazol-1-yl-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 166435239
5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 86876244
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
N-[(1R)-1-(1-methyltetrazol-5-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 124847088
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 46971969
(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119731503
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea (CID 124851627) is 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea is C[C@H](NC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)c1nnnn1C.
What is the InChIKey of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is SPUIUGJXKNVFAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14F3N9O/c1-8(12-22-23-24-25(12)2)20-13(27)21-9-3-4-11(26-7-18-6-19-26)10(5-9)14(15,16)17/h3-8H,1-2H3,(H2,20,21,27)/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 381.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 124851627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).