1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C15H14ClN7O — CID 171409319

IUPAC1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ncnn1-c1ncccn1
InChIInChI=1S/C15H14ClN7O/c1-10(21-15(24)22-12-5-3-11(16)4-6-12)13-19-9-20-23(13)14-17-7-2-8-18-14/h2-10H,1H3,(H2,21,22,24)/t10-/m0/s1
InChIKeyDNACHUJEVPOGRH-JTQLQIEISA-N
MW343.78 g/mol
LogP2.59
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409319) has the molecular formula C15H14ClN7O and a molecular weight of 343.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409319
Molecular FormulaC15H14ClN7O
Molecular Weight343.78 g/mol
Exact Mass343.09
IUPAC Name1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ncnn1-c1ncccn1
InChIInChI=1S/C15H14ClN7O/c1-10(21-15(24)22-12-5-3-11(16)4-6-12)13-19-9-20-23(13)14-17-7-2-8-18-14/h2-10H,1H3,(H2,21,22,24)/t10-/m0/s1
InChIKeyDNACHUJEVPOGRH-JTQLQIEISA-N
XLogP2.59
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222164
1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409301
1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221938
N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide
CID 171409555
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
1-(6-chloro-4-methyl-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221869
1-(4-bromo-2-chloro-5-fluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409328
1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221954
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409319) is 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is DNACHUJEVPOGRH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClN7O/c1-10(21-15(24)22-12-5-3-11(16)4-6-12)13-19-9-20-23(13)14-17-7-2-8-18-14/h2-10H,1H3,(H2,21,22,24)/t10-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 343.78 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).