1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea

C18H18ClN5O — CID 51135005

IUPAC1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NC(Cn2cncn2)c2ccccc2)cc1Cl
InChIInChI=1S/C18H18ClN5O/c1-13-7-8-15(9-16(13)19)22-18(25)23-17(10-24-12-20-11-21-24)14-5-3-2-4-6-14/h2-9,11-12,17H,10H2,1H3,(H2,22,23,25)
InChIKeyLLJBXVYEPQGTKM-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.80
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea

1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea (PubChem CID 51135005) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea
PubChem CID51135005
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NC(Cn2cncn2)c2ccccc2)cc1Cl
InChIInChI=1S/C18H18ClN5O/c1-13-7-8-15(9-16(13)19)22-18(25)23-17(10-24-12-20-11-21-24)14-5-3-2-4-6-14/h2-9,11-12,17H,10H2,1H3,(H2,22,23,25)
InChIKeyLLJBXVYEPQGTKM-UHFFFAOYSA-N
XLogP3.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-N'-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]oxamide
CID 97070868
3-acetamido-4-methyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514811
3-acetamido-4-methyl-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514812
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide
CID 56547157
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
2,6-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 56827245
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 24528764
cis-(1S,2R)-2-(2-methylphenyl)-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 98799294
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 111428221

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea (CID 51135005) is 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea is Cc1ccc(NC(=O)NC(Cn2cncn2)c2ccccc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea?
The InChIKey is LLJBXVYEPQGTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-13-7-8-15(9-16(13)19)22-18(25)23-17(10-24-12-20-11-21-24)14-5-3-2-4-6-14/h2-9,11-12,17H,10H2,1H3,(H2,22,23,25).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea has a molecular weight of 355.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]urea is sourced from PubChem (CID 51135005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).