1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea

C17H18N6O — CID 7451545

IUPAC1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccccc1)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C17H18N6O/c1-12(20-17(24)19-11-13-5-3-2-4-6-13)15-21-16(23-22-15)14-7-9-18-10-8-14/h2-10,12H,11H2,1H3,(H2,19,20,24)(H,21,22,23)/t12-/m0/s1
InChIKeyDYVZXWFXWJHGPG-LBPRGKRZSA-N
MW322.37 g/mol
LogP2.43
Rot. Bonds5

About 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea

1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 7451545) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID7451545
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCc1ccccc1)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C17H18N6O/c1-12(20-17(24)19-11-13-5-3-2-4-6-13)15-21-16(23-22-15)14-7-9-18-10-8-14/h2-10,12H,11H2,1H3,(H2,19,20,24)(H,21,22,23)/t12-/m0/s1
InChIKeyDYVZXWFXWJHGPG-LBPRGKRZSA-N
XLogP2.43
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea with MolForge

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Related Compounds

N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 51493984
2-(3-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 16674422
2-hydroxy-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 143616095
1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
CID 7451536
2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 7451552
3-cyclopentyl-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 16672583
1-(4-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 16674426
1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43817788
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea
CID 155951877
N-benzyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087401

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea (CID 7451545) is 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea is C[C@H](NC(=O)NCc1ccccc1)c1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is DYVZXWFXWJHGPG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N6O/c1-12(20-17(24)19-11-13-5-3-2-4-6-13)15-21-16(23-22-15)14-7-9-18-10-8-14/h2-10,12H,11H2,1H3,(H2,19,20,24)(H,21,22,23)/t12-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 322.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 7451545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).