1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea

C16H22ClN5O — CID 71856881

IUPAC1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)C(NC(=O)NCCc1ncnn1C)c1ccccc1Cl
InChIInChI=1S/C16H22ClN5O/c1-11(2)15(12-6-4-5-7-13(12)17)21-16(23)18-9-8-14-19-10-20-22(14)3/h4-7,10-11,15H,8-9H2,1-3H3,(H2,18,21,23)
InChIKeyAEDDRLGPCLGPPT-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.71
Rot. Bonds6

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

1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 71856881) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID71856881
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)C(NC(=O)NCCc1ncnn1C)c1ccccc1Cl
InChIInChI=1S/C16H22ClN5O/c1-11(2)15(12-6-4-5-7-13(12)17)21-16(23)18-9-8-14-19-10-20-22(14)3/h4-7,10-11,15H,8-9H2,1-3H3,(H2,18,21,23)
InChIKeyAEDDRLGPCLGPPT-UHFFFAOYSA-N
XLogP2.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

1-[1-(2-chlorophenyl)-2-methylpropyl]-3-(3-hydroxybutyl)urea
CID 111414339
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122002394
1-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836525
1-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836526
(2R)-2-[[(1R)-1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]-N-(2-fluoroethyl)propanamide
CID 124844009
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97328923
2-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119327061
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94157536
2-(2-chlorophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79449278
1-(2-hydroxyethyl)-3-[2-methyl-1-(2-methylphenyl)propyl]urea
CID 111118152
N-[2-(2-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 79448761
N-[1-(2-chlorophenyl)-2-methylpropyl]-3-ethylsulfanylpropanamide
CID 86954292

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 71856881) is 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(C)C(NC(=O)NCCc1ncnn1C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is AEDDRLGPCLGPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-11(2)15(12-6-4-5-7-13(12)17)21-16(23)18-9-8-14-19-10-20-22(14)3/h4-7,10-11,15H,8-9H2,1-3H3,(H2,18,21,23).
What are the key properties of 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 335.84 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 71856881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).