1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea

C12H14ClN5O — CID 110490622

IUPAC1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(C)(NC(=O)Nc1ncn[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN5O/c1-12(2,8-4-3-5-9(13)6-8)17-11(19)16-10-14-7-15-18-10/h3-7H,1-2H3,(H3,14,15,16,17,18,19)
InChIKeyXIFBINRNQASWQC-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.51
Rot. Bonds3

About 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea

1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 110490622) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID110490622
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(C)(NC(=O)Nc1ncn[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN5O/c1-12(2,8-4-3-5-9(13)6-8)17-11(19)16-10-14-7-15-18-10/h3-7H,1-2H3,(H3,14,15,16,17,18,19)
InChIKeyXIFBINRNQASWQC-UHFFFAOYSA-N
XLogP2.51
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea
CID 110490627
6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
CID 67218065
3-chloro-N-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]benzamide
CID 60739971
N-(5-chloro-2-methylphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108511819
1-(5-chloro-2-methylphenyl)-3-(2-phenylpropan-2-yl)urea
CID 47081845
N-[2-(3-chlorophenyl)propan-2-yl]pyrazine-2-carboxamide
CID 110443744
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
CID 4577270
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(1H-pyrazol-5-yl)urea
CID 112519931
2-[2-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185997
N-[2-(3-chlorophenyl)propan-2-yl]-4-(trifluoromethyl)benzamide
CID 110445853
2-amino-4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 110464948

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea (CID 110490622) is 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea is CC(C)(NC(=O)Nc1ncn[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is XIFBINRNQASWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-12(2,8-4-3-5-9(13)6-8)17-11(19)16-10-14-7-15-18-10/h3-7H,1-2H3,(H3,14,15,16,17,18,19).
What are the key properties of 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea?
1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 279.73 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 110490622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).