1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea

C17H18N6O — CID 99714676

IUPAC1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(-c2ncn(C)n2)cc1)c1cccnc1
InChIInChI=1S/C17H18N6O/c1-12(14-4-3-9-18-10-14)20-17(24)21-15-7-5-13(6-8-15)16-19-11-23(2)22-16/h3-12H,1-2H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyXJIFYPFOEMZYNJ-GFCCVEGCSA-N
MW322.37 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea

1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea (PubChem CID 99714676) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
PubChem CID99714676
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](NC(=O)Nc1ccc(-c2ncn(C)n2)cc1)c1cccnc1
InChIInChI=1S/C17H18N6O/c1-12(14-4-3-9-18-10-14)20-17(24)21-15-7-5-13(6-8-15)16-19-11-23(2)22-16/h3-12H,1-2H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyXJIFYPFOEMZYNJ-GFCCVEGCSA-N
XLogP2.76
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrazine-2-carboxamide
CID 75521085
1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95326792
1-cyclopropyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 126785941
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 95130177
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95130176
1-(5-methyl-1,2-oxazol-3-yl)-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94017430
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 97089227
1-[1-(4-imidazol-1-ylphenyl)ethyl]-3-pyridin-3-ylurea
CID 18129096
1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 99604871
1-(4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 45147289

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea (CID 99714676) is 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea is C[C@@H](NC(=O)Nc1ccc(-c2ncn(C)n2)cc1)c1cccnc1.
What is the InChIKey of 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The InChIKey is XJIFYPFOEMZYNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N6O/c1-12(14-4-3-9-18-10-14)20-17(24)21-15-7-5-13(6-8-15)16-19-11-23(2)22-16/h3-12H,1-2H3,(H2,20,21,24)/t12-/m1/s1.
What are the key properties of 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea has a molecular weight of 322.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 99714676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).