4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine

C13H18N4S — CID 43142823

IUPAC4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine
SMILESCc1sc(N)c(-c2nnc3n2CCCCC3)c1C
InChIInChI=1S/C13H18N4S/c1-8-9(2)18-12(14)11(8)13-16-15-10-6-4-3-5-7-17(10)13/h3-7,14H2,1-2H3
InChIKeyALXJWAHRJWLSSW-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.93
Rot. Bonds1

About 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine

4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine (PubChem CID 43142823) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine
PubChem CID43142823
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine
SMILESCc1sc(N)c(-c2nnc3n2CCCCC3)c1C
InChIInChI=1S/C13H18N4S/c1-8-9(2)18-12(14)11(8)13-16-15-10-6-4-3-5-7-17(10)13/h3-7,14H2,1-2H3
InChIKeyALXJWAHRJWLSSW-UHFFFAOYSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine with MolForge

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Related Compounds

5-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-3-one
CID 5048680
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062
3-(5-ethyl-4-methylthiophen-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 17399137
3-[5-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2341870
1-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrazol-5-amine
CID 81057612
3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 139021513
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
CID 43356761
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431020
5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine
CID 80882245
4-iodo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 81056962
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine?
The IUPAC name of 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine (CID 43142823) is 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine.
What is the SMILES notation for 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine?
The canonical SMILES for 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine is Cc1sc(N)c(-c2nnc3n2CCCCC3)c1C.
What is the InChIKey of 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine?
The InChIKey is ALXJWAHRJWLSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-8-9(2)18-12(14)11(8)13-16-15-10-6-4-3-5-7-17(10)13/h3-7,14H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine?
4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine has a molecular weight of 262.38 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)thiophen-2-amine is sourced from PubChem (CID 43142823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).