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

C14H17N5OS — CID 115547454

IUPAC2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide
SMILESNC(=O)c1cccc(Sc2nnc3n2CCCCC3)c1N
InChIInChI=1S/C14H17N5OS/c15-12-9(13(16)20)5-4-6-10(12)21-14-18-17-11-7-2-1-3-8-19(11)14/h4-6H,1-3,7-8,15H2,(H2,16,20)
InChIKeyBEHWORWDUPNTIS-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.84
Rot. Bonds3

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

2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide (PubChem CID 115547454) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide.

Molecular Properties

Compound Name2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide
PubChem CID115547454
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide
SMILESNC(=O)c1cccc(Sc2nnc3n2CCCCC3)c1N
InChIInChI=1S/C14H17N5OS/c15-12-9(13(16)20)5-4-6-10(12)21-14-18-17-11-7-2-1-3-8-19(11)14/h4-6H,1-3,7-8,15H2,(H2,16,20)
InChIKeyBEHWORWDUPNTIS-UHFFFAOYSA-N
XLogP1.84
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide?
The IUPAC name of 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide (CID 115547454) is 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide.
What is the SMILES notation for 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide?
The canonical SMILES for 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide is NC(=O)c1cccc(Sc2nnc3n2CCCCC3)c1N.
What is the InChIKey of 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide?
The InChIKey is BEHWORWDUPNTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c15-12-9(13(16)20)5-4-6-10(12)21-14-18-17-11-7-2-1-3-8-19(11)14/h4-6H,1-3,7-8,15H2,(H2,16,20).
What are the key properties of 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide?
2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide has a molecular weight of 303.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzamide is sourced from PubChem (CID 115547454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).