N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide

C17H22N4O2S — CID 91922674

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H22N4O2S/c1-11-7-9-24-15(11)16(22)18-13-4-5-14-19-21(10-12-2-3-12)17(23)20(14)8-6-13/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,22)
InChIKeyQETMHPKJFSRSBU-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.96
Rot. Bonds4

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

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide (PubChem CID 91922674) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide
PubChem CID91922674
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H22N4O2S/c1-11-7-9-24-15(11)16(22)18-13-4-5-14-19-21(10-12-2-3-12)17(23)20(14)8-6-13/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,22)
InChIKeyQETMHPKJFSRSBU-UHFFFAOYSA-N
XLogP1.96
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide (CID 91922674) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is QETMHPKJFSRSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-7-9-24-15(11)16(22)18-13-4-5-14-19-21(10-12-2-3-12)17(23)20(14)8-6-13/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,22).
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 91922674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).