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

C15H18N8OS — CID 60551237

IUPACN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1sccc1-n1cnnn1
InChIInChI=1S/C15H18N8OS/c24-15(14-11(6-9-25-14)23-10-17-20-21-23)16-7-5-13-19-18-12-4-2-1-3-8-22(12)13/h6,9-10H,1-5,7-8H2,(H,16,24)
InChIKeyNEANJXCWKXFENT-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.01
Rot. Bonds5

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

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide (PubChem CID 60551237) has the molecular formula C15H18N8OS and a molecular weight of 358.43 g/mol. Its IUPAC name is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
PubChem CID60551237
Molecular FormulaC15H18N8OS
Molecular Weight358.43 g/mol
Exact Mass358.13
IUPAC NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
SMILESO=C(NCCc1nnc2n1CCCCC2)c1sccc1-n1cnnn1
InChIInChI=1S/C15H18N8OS/c24-15(14-11(6-9-25-14)23-10-17-20-21-23)16-7-5-13-19-18-12-4-2-1-3-8-22(12)13/h6,9-10H,1-5,7-8H2,(H,16,24)
InChIKeyNEANJXCWKXFENT-UHFFFAOYSA-N
XLogP1.01
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide (CID 60551237) is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide is O=C(NCCc1nnc2n1CCCCC2)c1sccc1-n1cnnn1.
What is the InChIKey of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
The InChIKey is NEANJXCWKXFENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8OS/c24-15(14-11(6-9-25-14)23-10-17-20-21-23)16-7-5-13-19-18-12-4-2-1-3-8-22(12)13/h6,9-10H,1-5,7-8H2,(H,16,24).
What are the key properties of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide?
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide has a molecular weight of 358.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 60551237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).