N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H14N6OS — CID 1169238

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2
InChIInChI=1S/C16H14N6OS/c17-9-11-10-5-2-1-3-6-12(10)24-15(11)20-14(23)13-19-16-18-7-4-8-22(16)21-13/h4,7-8H,1-3,5-6H2,(H,20,23)
InChIKeyKLSSRSFUZAHREQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.58
Rot. Bonds2

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1169238) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1169238
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2
InChIInChI=1S/C16H14N6OS/c17-9-11-10-5-2-1-3-6-12(10)24-15(11)20-14(23)13-19-16-18-7-4-8-22(16)21-13/h4,7-8H,1-3,5-6H2,(H,20,23)
InChIKeyKLSSRSFUZAHREQ-UHFFFAOYSA-N
XLogP2.58
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 993237
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2229662
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 71899650
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474791
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide
CID 2340211
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 71944738
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylquinoline-7-carboxamide
CID 5204453

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1169238) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KLSSRSFUZAHREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c17-9-11-10-5-2-1-3-6-12(10)24-15(11)20-14(23)13-19-16-18-7-4-8-22(16)21-13/h4,7-8H,1-3,5-6H2,(H,20,23).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 338.40 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1169238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).