3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C14H15N7S — CID 4780948

IUPAC3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2nnnc2Sc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H15N7S/c1-3-7-11(8-4-1)21-14(17-18-19-21)22-13-16-15-12-9-5-2-6-10-20(12)13/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyDMXVRAFJXCIWSW-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.13
Rot. Bonds3

About 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 4780948) has the molecular formula C14H15N7S and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID4780948
Molecular FormulaC14H15N7S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2nnnc2Sc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H15N7S/c1-3-7-11(8-4-1)21-14(17-18-19-21)22-13-16-15-12-9-5-2-6-10-20(12)13/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyDMXVRAFJXCIWSW-UHFFFAOYSA-N
XLogP2.13
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 4780948) is 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(-n2nnnc2Sc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is DMXVRAFJXCIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7S/c1-3-7-11(8-4-1)21-14(17-18-19-21)22-13-16-15-12-9-5-2-6-10-20(12)13/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 313.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 4780948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).