N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide

C16H18N6OS — CID 91762408

IUPACN-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide
SMILESCn1c(Cn2cccn2)nnc1C1CC(NC(=O)c2ccsc2)C1
InChIInChI=1S/C16H18N6OS/c1-21-14(9-22-5-2-4-17-22)19-20-15(21)12-7-13(8-12)18-16(23)11-3-6-24-10-11/h2-6,10,12-13H,7-9H2,1H3,(H,18,23)
InChIKeyYISXTGYMPZQJBC-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.80
Rot. Bonds5

About N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide

N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide (PubChem CID 91762408) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide
PubChem CID91762408
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC NameN-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide
SMILESCn1c(Cn2cccn2)nnc1C1CC(NC(=O)c2ccsc2)C1
InChIInChI=1S/C16H18N6OS/c1-21-14(9-22-5-2-4-17-22)19-20-15(21)12-7-13(8-12)18-16(23)11-3-6-24-10-11/h2-6,10,12-13H,7-9H2,1H3,(H,18,23)
InChIKeyYISXTGYMPZQJBC-UHFFFAOYSA-N
XLogP1.80
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide (CID 91762408) is N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide is Cn1c(Cn2cccn2)nnc1C1CC(NC(=O)c2ccsc2)C1.
What is the InChIKey of N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide?
The InChIKey is YISXTGYMPZQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-21-14(9-22-5-2-4-17-22)19-20-15(21)12-7-13(8-12)18-16(23)11-3-6-24-10-11/h2-6,10,12-13H,7-9H2,1H3,(H,18,23).
What are the key properties of N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide?
N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide has a molecular weight of 342.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 91762408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).