1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea

C18H18ClN5OS — CID 645127

IUPAC1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea
SMILESCn1c(CNC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1
InChIInChI=1S/C18H18ClN5OS/c1-24-16(11-20-17(25)21-15-10-6-5-9-14(15)19)22-23-18(24)26-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,20,21,25)
InChIKeyAERJPFUBOKHEMQ-UHFFFAOYSA-N
MW387.90 g/mol
LogP4.08
Rot. Bonds6

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

1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea (PubChem CID 645127) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea
PubChem CID645127
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea
SMILESCn1c(CNC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1
InChIInChI=1S/C18H18ClN5OS/c1-24-16(11-20-17(25)21-15-10-6-5-9-14(15)19)22-23-18(24)26-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,20,21,25)
InChIKeyAERJPFUBOKHEMQ-UHFFFAOYSA-N
XLogP4.08
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea (CID 645127) is 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea is Cn1c(CNC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1.
What is the InChIKey of 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea?
The InChIKey is AERJPFUBOKHEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-24-16(11-20-17(25)21-15-10-6-5-9-14(15)19)22-23-18(24)26-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,20,21,25).
What are the key properties of 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea?
1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea has a molecular weight of 387.90 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 645127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).