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

C16H20ClN5O — CID 95179302

IUPAC1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](NC(=O)NCC1(c2ccc(Cl)cc2)CC1)c1nncn1C
InChIInChI=1S/C16H20ClN5O/c1-11(14-21-19-10-22(14)2)20-15(23)18-9-16(7-8-16)12-3-5-13(17)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H2,18,20,23)/t11-/m1/s1
InChIKeyZHSYROXLMGTELH-LLVKDONJSA-N
MW333.82 g/mol
LogP2.56
Rot. Bonds5

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

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95179302) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID95179302
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](NC(=O)NCC1(c2ccc(Cl)cc2)CC1)c1nncn1C
InChIInChI=1S/C16H20ClN5O/c1-11(14-21-19-10-22(14)2)20-15(23)18-9-16(7-8-16)12-3-5-13(17)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H2,18,20,23)/t11-/m1/s1
InChIKeyZHSYROXLMGTELH-LLVKDONJSA-N
XLogP2.56
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119990
1-[[1-(3-methylphenyl)cyclopentyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95276095
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119868
2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 94031329
1-[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 98752905
1-[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 98752904
1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95573499

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 95179302) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is C[C@@H](NC(=O)NCC1(c2ccc(Cl)cc2)CC1)c1nncn1C.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is ZHSYROXLMGTELH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-11(14-21-19-10-22(14)2)20-15(23)18-9-16(7-8-16)12-3-5-13(17)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H2,18,20,23)/t11-/m1/s1.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 333.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95179302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).