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

C24H21ClN4OS — CID 54585994

IUPACN-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCn1c(-c2ccc(NC(=O)c3cccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H21ClN4OS/c1-29-21(16-5-11-19(12-6-16)26-22(30)20-4-2-15-31-20)27-28-23(29)24(13-3-14-24)17-7-9-18(25)10-8-17/h2,4-12,15H,3,13-14H2,1H3,(H,26,30)
InChIKeyVHQQNMOPJCVPFS-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.92
Rot. Bonds5

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

N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 54585994) has the molecular formula C24H21ClN4OS and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID54585994
Molecular FormulaC24H21ClN4OS
Molecular Weight448.98 g/mol
Exact Mass448.11
IUPAC NameN-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESCn1c(-c2ccc(NC(=O)c3cccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H21ClN4OS/c1-29-21(16-5-11-19(12-6-16)26-22(30)20-4-2-15-31-20)27-28-23(29)24(13-3-14-24)17-7-9-18(25)10-8-17/h2,4-12,15H,3,13-14H2,1H3,(H,26,30)
InChIKeyVHQQNMOPJCVPFS-UHFFFAOYSA-N
XLogP5.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide (CID 54585994) is N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide is Cn1c(-c2ccc(NC(=O)c3cccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is VHQQNMOPJCVPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS/c1-29-21(16-5-11-19(12-6-16)26-22(30)20-4-2-15-31-20)27-28-23(29)24(13-3-14-24)17-7-9-18(25)10-8-17/h2,4-12,15H,3,13-14H2,1H3,(H,26,30).
What are the key properties of N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 448.98 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 54585994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).