1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea

C13H16ClN5O — CID 127266866

IUPAC1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C13H16ClN5O/c1-2-15-13(20)16-8-7-11-17-12(19-18-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H2,15,16,20)(H,17,18,19)
InChIKeyUXLSRTIJTSRTEB-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.99
Rot. Bonds5

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

1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea (PubChem CID 127266866) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea
PubChem CID127266866
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C13H16ClN5O/c1-2-15-13(20)16-8-7-11-17-12(19-18-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H2,15,16,20)(H,17,18,19)
InChIKeyUXLSRTIJTSRTEB-UHFFFAOYSA-N
XLogP1.99
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea (CID 127266866) is 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea is CCNC(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea?
The InChIKey is UXLSRTIJTSRTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-2-15-13(20)16-8-7-11-17-12(19-18-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H2,15,16,20)(H,17,18,19).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea?
1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea has a molecular weight of 293.76 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-ethylurea is sourced from PubChem (CID 127266866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).