1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide

C18H22N6OS — CID 74242868

IUPAC1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H22N6OS/c1-3-24-14(2)21-22-18(24)26-10-9-19-17(25)16-11-20-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,19,25)
InChIKeyWOHNVTDBOAHVTN-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.37
Rot. Bonds8

About 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide

1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide (PubChem CID 74242868) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
PubChem CID74242868
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H22N6OS/c1-3-24-14(2)21-22-18(24)26-10-9-19-17(25)16-11-20-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,19,25)
InChIKeyWOHNVTDBOAHVTN-UHFFFAOYSA-N
XLogP2.37
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide (CID 74242868) is 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide is CCn1c(C)nnc1SCCNC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is WOHNVTDBOAHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-3-24-14(2)21-22-18(24)26-10-9-19-17(25)16-11-20-23(13-16)12-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,19,25).
What are the key properties of 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide?
1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 74242868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).