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

C14H18ClN5O — CID 51081781

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-3-20-9-17-19-13(20)8-16-14(21)18-10(2)11-5-4-6-12(15)7-11/h4-7,9-10H,3,8H2,1-2H3,(H2,16,18,21)
InChIKeySYCLWOZPPDRDFG-UHFFFAOYSA-N
MW307.79 g/mol
LogP2.51
Rot. Bonds5

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

1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 51081781) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID51081781
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-3-20-9-17-19-13(20)8-16-14(21)18-10(2)11-5-4-6-12(15)7-11/h4-7,9-10H,3,8H2,1-2H3,(H2,16,18,21)
InChIKeySYCLWOZPPDRDFG-UHFFFAOYSA-N
XLogP2.51
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (CID 51081781) is 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is CCn1cnnc1CNC(=O)NC(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is SYCLWOZPPDRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-3-20-9-17-19-13(20)8-16-14(21)18-10(2)11-5-4-6-12(15)7-11/h4-7,9-10H,3,8H2,1-2H3,(H2,16,18,21).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 307.79 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 51081781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).