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

C17H18N6O — CID 94016952

IUPAC1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccn1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H18N6O/c1-13(22-17(24)20-10-15-4-2-3-9-19-15)14-5-7-16(8-6-14)23-12-18-11-21-23/h2-9,11-13H,10H2,1H3,(H2,20,22,24)/t13-/m1/s1
InChIKeySQAPOYUJPXZSST-CYBMUJFWSA-N
MW322.37 g/mol
LogP2.22
Rot. Bonds5

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

1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 94016952) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID94016952
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccn1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H18N6O/c1-13(22-17(24)20-10-15-4-2-3-9-19-15)14-5-7-16(8-6-14)23-12-18-11-21-23/h2-9,11-13H,10H2,1H3,(H2,20,22,24)/t13-/m1/s1
InChIKeySQAPOYUJPXZSST-CYBMUJFWSA-N
XLogP2.22
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 55484925
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111478749
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
2-naphthalen-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582783
1-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51199191
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 32966489
2-(2-methoxyphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582996
1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 112806218
1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111504113
2-(4-phenoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134011978
N'-(1-phenylethyl)-N-(pyridin-2-ylmethyl)oxamide
CID 3136532

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 94016952) is 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is C[C@@H](NC(=O)NCc1ccccn1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is SQAPOYUJPXZSST-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N6O/c1-13(22-17(24)20-10-15-4-2-3-9-19-15)14-5-7-16(8-6-14)23-12-18-11-21-23/h2-9,11-13H,10H2,1H3,(H2,20,22,24)/t13-/m1/s1.
What are the key properties of 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 322.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 94016952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).