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

C13H16ClN5O2S — CID 138058545

IUPAC4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide
SMILESCN(Cc1nnc2n1CCCCC2)C(=O)c1s[nH]c(=O)c1Cl
InChIInChI=1S/C13H16ClN5O2S/c1-18(13(21)11-10(14)12(20)17-22-11)7-9-16-15-8-5-3-2-4-6-19(8)9/h2-7H2,1H3,(H,17,20)
InChIKeyVHLAJMQIPWCKBQ-UHFFFAOYSA-N
MW341.82 g/mol
LogP1.68
Rot. Bonds3

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

4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide (PubChem CID 138058545) has the molecular formula C13H16ClN5O2S and a molecular weight of 341.82 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide
PubChem CID138058545
Molecular FormulaC13H16ClN5O2S
Molecular Weight341.82 g/mol
Exact Mass341.07
IUPAC Name4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide
SMILESCN(Cc1nnc2n1CCCCC2)C(=O)c1s[nH]c(=O)c1Cl
InChIInChI=1S/C13H16ClN5O2S/c1-18(13(21)11-10(14)12(20)17-22-11)7-9-16-15-8-5-3-2-4-6-19(8)9/h2-7H2,1H3,(H,17,20)
InChIKeyVHLAJMQIPWCKBQ-UHFFFAOYSA-N
XLogP1.68
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide with MolForge

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
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CID 103826579
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 155955565
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 64525034
2-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 47023652
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-(methylamino)propanamide
CID 55096807
(2S,3S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylpentanamide
CID 61163593
4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
CID 60962505
3-bromo-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-2-carboxamide
CID 107518606

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide?
The IUPAC name of 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide (CID 138058545) is 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide is CN(Cc1nnc2n1CCCCC2)C(=O)c1s[nH]c(=O)c1Cl.
What is the InChIKey of 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide?
The InChIKey is VHLAJMQIPWCKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2S/c1-18(13(21)11-10(14)12(20)17-22-11)7-9-16-15-8-5-3-2-4-6-19(8)9/h2-7H2,1H3,(H,17,20).
What are the key properties of 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide?
4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide has a molecular weight of 341.82 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 138058545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).