5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide

C16H18N6OS — CID 154754593

IUPAC5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C16H18N6OS/c23-16(13-6-5-12(24-13)11-7-8-18-19-11)17-10-15-21-20-14-4-2-1-3-9-22(14)15/h5-8H,1-4,9-10H2,(H,17,23)(H,18,19)
InChIKeyBCALLMKPFPLJEX-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.39
Rot. Bonds4

About 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide

5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 154754593) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID154754593
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C16H18N6OS/c23-16(13-6-5-12(24-13)11-7-8-18-19-11)17-10-15-21-20-14-4-2-1-3-9-22(14)15/h5-8H,1-4,9-10H2,(H,17,23)(H,18,19)
InChIKeyBCALLMKPFPLJEX-UHFFFAOYSA-N
XLogP2.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide with MolForge

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Related Compounds

5-(3,5-dichlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide
CID 51119517
5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 24646603
6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 46975848
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
N-cyclopropyl-5-(1H-pyrazol-5-yl)thiophene-2-carboxamide
CID 39754078
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
4-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-thiophen-2-ylbutanamide
CID 47014546
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide (CID 154754593) is 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide is O=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccn[nH]2)s1.
What is the InChIKey of 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is BCALLMKPFPLJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c23-16(13-6-5-12(24-13)11-7-8-18-19-11)17-10-15-21-20-14-4-2-1-3-9-22(14)15/h5-8H,1-4,9-10H2,(H,17,23)(H,18,19).
What are the key properties of 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide?
5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 342.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 154754593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).