1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine

C15H19ClN4S — CID 114864086

IUPAC1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H19ClN4S/c1-17-10-11-6-7-12(16)9-13(11)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3
InChIKeyPCSNXLIGPKSQEK-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.53
Rot. Bonds4

About 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine

1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 114864086) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID114864086
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1nnc2n1CCCCC2
InChIInChI=1S/C15H19ClN4S/c1-17-10-11-6-7-12(16)9-13(11)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3
InChIKeyPCSNXLIGPKSQEK-UHFFFAOYSA-N
XLogP3.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877636
N-(5-chloro-2-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877380
4-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 47151384
4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
CID 62703123
1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114864146
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
1-[2-fluoro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 63814142
5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 80882452
(1R)-1-[3-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanol
CID 78951716
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
2-bromo-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
CID 114884168
3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzonitrile
CID 114483960

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine (CID 114864086) is 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1Sc1nnc2n1CCCCC2.
What is the InChIKey of 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is PCSNXLIGPKSQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-17-10-11-6-7-12(16)9-13(11)21-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3.
What are the key properties of 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine?
1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 322.87 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114864086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).