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

C14H18ClN5O — CID 94157536

IUPAC1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESC[C@@H](NC(=O)NCCCn1cncn1)c1ccccc1Cl
InChIInChI=1S/C14H18ClN5O/c1-11(12-5-2-3-6-13(12)15)19-14(21)17-7-4-8-20-10-16-9-18-20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,17,19,21)/t11-/m1/s1
InChIKeyIYDSZFRNLCIOQH-LLVKDONJSA-N
MW307.78 g/mol
LogP2.38
Rot. Bonds6

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

1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 94157536) has the molecular formula C14H18ClN5O and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID94157536
Molecular FormulaC14H18ClN5O
Molecular Weight307.78 g/mol
Exact Mass307.12
IUPAC Name1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESC[C@@H](NC(=O)NCCCn1cncn1)c1ccccc1Cl
InChIInChI=1S/C14H18ClN5O/c1-11(12-5-2-3-6-13(12)15)19-14(21)17-7-4-8-20-10-16-9-18-20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,17,19,21)/t11-/m1/s1
InChIKeyIYDSZFRNLCIOQH-LLVKDONJSA-N
XLogP2.38
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94057799
4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
CID 94157556
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94168500
1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973181
N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24629761
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155095
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155094
N-[(2S)-2-(2,6-dichlorophenyl)propyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 95296206
2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 91763037
1-[1-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120831

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 94157536) is 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is C[C@@H](NC(=O)NCCCn1cncn1)c1ccccc1Cl.
What is the InChIKey of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is IYDSZFRNLCIOQH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-11(12-5-2-3-6-13(12)15)19-14(21)17-7-4-8-20-10-16-9-18-20/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,17,19,21)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 307.78 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 94157536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).