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

C14H16ClN5S — CID 62947381

IUPAC2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nnc3n2CCCCC3)cc1Cl
InChIInChI=1S/C14H16ClN5S/c15-11-8-9(5-6-10(11)13(16)17)21-14-19-18-12-4-2-1-3-7-20(12)14/h5-6,8H,1-4,7H2,(H3,16,17)
InChIKeyHORJOGAPOBGFPH-UHFFFAOYSA-N
MW321.84 g/mol
LogP3.09
Rot. Bonds3

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

2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide (PubChem CID 62947381) has the molecular formula C14H16ClN5S and a molecular weight of 321.84 g/mol. Its IUPAC name is 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide
PubChem CID62947381
Molecular FormulaC14H16ClN5S
Molecular Weight321.84 g/mol
Exact Mass321.08
IUPAC Name2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2nnc3n2CCCCC3)cc1Cl
InChIInChI=1S/C14H16ClN5S/c15-11-8-9(5-6-10(11)13(16)17)21-14-19-18-12-4-2-1-3-7-20(12)14/h5-6,8H,1-4,7H2,(H3,16,17)
InChIKeyHORJOGAPOBGFPH-UHFFFAOYSA-N
XLogP3.09
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.84
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)phenyl]ethanone
CID 104529411
4-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 47151384
2-bromo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzonitrile
CID 107279713
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-2-carbonitrile
CID 62936259
4-(3-bromophenyl)sulfanyl-2-chlorobenzenecarboximidamide
CID 55152641
2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide
CID 115547454
4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
CID 62703123
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-3-pyridinyl]methanol
CID 80651443
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 17457054
2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 66114956
2-chloro-4-cycloheptyloxybenzenecarboximidamide
CID 55154723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide (CID 62947381) is 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2nnc3n2CCCCC3)cc1Cl.
What is the InChIKey of 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide?
The InChIKey is HORJOGAPOBGFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5S/c15-11-8-9(5-6-10(11)13(16)17)21-14-19-18-12-4-2-1-3-7-20(12)14/h5-6,8H,1-4,7H2,(H3,16,17).
What are the key properties of 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide?
2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide has a molecular weight of 321.84 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 62947381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).