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

C17H21ClN4O2S — CID 91922726

IUPAC5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(Cl)s1)C1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H21ClN4O2S/c1-20(16(23)13-5-6-14(18)25-13)12-4-7-15-19-22(10-11-2-3-11)17(24)21(15)9-8-12/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyPSQOZEUKGFWXDR-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.65
Rot. Bonds4

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

5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide (PubChem CID 91922726) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide
PubChem CID91922726
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(Cl)s1)C1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H21ClN4O2S/c1-20(16(23)13-5-6-14(18)25-13)12-4-7-15-19-22(10-11-2-3-11)17(24)21(15)9-8-12/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyPSQOZEUKGFWXDR-UHFFFAOYSA-N
XLogP2.65
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide (CID 91922726) is 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1ccc(Cl)s1)C1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide?
The InChIKey is PSQOZEUKGFWXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-20(16(23)13-5-6-14(18)25-13)12-4-7-15-19-22(10-11-2-3-11)17(24)21(15)9-8-12/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide?
5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 380.90 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 91922726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).