N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C17H16N4OS — CID 167937044

IUPACN-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(NCc1nc(-c2ccccc2)n[nH]1)c1cc2c(s1)CCC2
InChIInChI=1S/C17H16N4OS/c22-17(14-9-12-7-4-8-13(12)23-14)18-10-15-19-16(21-20-15)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,18,22)(H,19,20,21)
InChIKeyXPPILNVVHNJVCF-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.95
Rot. Bonds4

About N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 167937044) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID167937044
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(NCc1nc(-c2ccccc2)n[nH]1)c1cc2c(s1)CCC2
InChIInChI=1S/C17H16N4OS/c22-17(14-9-12-7-4-8-13(12)23-14)18-10-15-19-16(21-20-15)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,18,22)(H,19,20,21)
InChIKeyXPPILNVVHNJVCF-UHFFFAOYSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 167798076
N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 167862408
N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18105109
N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxamide
CID 167800190
N-(1H-1,2,4-triazol-5-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60981852
N-(1H-1,2,4-triazol-5-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 54883193
N-(pyrimidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 166229920
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192
N-(1H-pyrrol-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114182035
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 167937044) is N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is O=C(NCc1nc(-c2ccccc2)n[nH]1)c1cc2c(s1)CCC2.
What is the InChIKey of N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is XPPILNVVHNJVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(14-9-12-7-4-8-13(12)23-14)18-10-15-19-16(21-20-15)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,18,22)(H,19,20,21).
What are the key properties of N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 167937044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).