1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea

C14H18FN5O — CID 94962183

IUPAC1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H18FN5O/c1-9(2)10(3)18-14(21)19-11-4-5-13(12(15)6-11)20-8-16-7-17-20/h4-10H,1-3H3,(H2,18,19,21)/t10-/m1/s1
InChIKeyNVJLPEIGMCZRRT-SNVBAGLBSA-N
MW291.33 g/mol
LogP2.57
Rot. Bonds4

About 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea

1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea (PubChem CID 94962183) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
PubChem CID94962183
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H18FN5O/c1-9(2)10(3)18-14(21)19-11-4-5-13(12(15)6-11)20-8-16-7-17-20/h4-10H,1-3H3,(H2,18,19,21)/t10-/m1/s1
InChIKeyNVJLPEIGMCZRRT-SNVBAGLBSA-N
XLogP2.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119731503
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 60944539
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-hydroxypentanamide
CID 79199960
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea (CID 94962183) is 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea is CC(C)[C@@H](C)NC(=O)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The InChIKey is NVJLPEIGMCZRRT-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-9(2)10(3)18-14(21)19-11-4-5-13(12(15)6-11)20-8-16-7-17-20/h4-10H,1-3H3,(H2,18,19,21)/t10-/m1/s1.
What are the key properties of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea?
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea has a molecular weight of 291.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 94962183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).