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

C12H11ClF3N5O — CID 75502071

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ccnn1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3N5O/c13-9-7-8(12(14,15)16)1-2-10(9)19-11(22)17-3-5-21-6-4-18-20-21/h1-2,4,6-7H,3,5H2,(H2,17,19,22)
InChIKeyPJWUXIFXNRKLLM-UHFFFAOYSA-N
MW333.70 g/mol
LogP2.77
Rot. Bonds4

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

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea (PubChem CID 75502071) has the molecular formula C12H11ClF3N5O and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea
PubChem CID75502071
Molecular FormulaC12H11ClF3N5O
Molecular Weight333.70 g/mol
Exact Mass333.06
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ccnn1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3N5O/c13-9-7-8(12(14,15)16)1-2-10(9)19-11(22)17-3-5-21-6-4-18-20-21/h1-2,4,6-7H,3,5H2,(H2,17,19,22)
InChIKeyPJWUXIFXNRKLLM-UHFFFAOYSA-N
XLogP2.77
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 122570554
2-chloro-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 63669317
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021320
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
CID 91775896
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 43707417
N-[2-chloro-4-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 81257554
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 65464806
1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea
CID 72936586
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea (CID 75502071) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea is O=C(NCCn1ccnn1)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea?
The InChIKey is PJWUXIFXNRKLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5O/c13-9-7-8(12(14,15)16)1-2-10(9)19-11(22)17-3-5-21-6-4-18-20-21/h1-2,4,6-7H,3,5H2,(H2,17,19,22).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea has a molecular weight of 333.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea is sourced from PubChem (CID 75502071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).