1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea

C13H17N5O — CID 47307477

IUPAC1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C13H17N5O/c1-10(2)16-13(19)17-12-5-3-4-11(6-12)7-18-9-14-8-15-18/h3-6,8-10H,7H2,1-2H3,(H2,16,17,19)
InChIKeyIULIHQBCXXABIH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.86
Rot. Bonds4

About 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea

1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea (PubChem CID 47307477) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
PubChem CID47307477
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C13H17N5O/c1-10(2)16-13(19)17-12-5-3-4-11(6-12)7-18-9-14-8-15-18/h3-6,8-10H,7H2,1-2H3,(H2,16,17,19)
InChIKeyIULIHQBCXXABIH-UHFFFAOYSA-N
XLogP1.86
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
1-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 118778636
1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 17171349
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327
1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 56826977
2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60934101
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea (CID 47307477) is 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea is CC(C)NC(=O)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
The InChIKey is IULIHQBCXXABIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10(2)16-13(19)17-12-5-3-4-11(6-12)7-18-9-14-8-15-18/h3-6,8-10H,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea?
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea has a molecular weight of 259.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 47307477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).