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

C10H10Cl2N6S — CID 81035593

IUPAC3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1nnc(Cl)c(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C10H10Cl2N6S/c11-7-8(13-9(12)16-15-7)19-10-17-14-6-4-2-1-3-5-18(6)10/h1-5H2
InChIKeyUPWBFQBNEIGANL-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.65
Rot. Bonds2

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

3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 81035593) has the molecular formula C10H10Cl2N6S and a molecular weight of 317.21 g/mol. Its IUPAC name is 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID81035593
Molecular FormulaC10H10Cl2N6S
Molecular Weight317.21 g/mol
Exact Mass316.01
IUPAC Name3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1nnc(Cl)c(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C10H10Cl2N6S/c11-7-8(13-9(12)16-15-7)19-10-17-14-6-4-2-1-3-5-18(6)10/h1-5H2
InChIKeyUPWBFQBNEIGANL-UHFFFAOYSA-N
XLogP2.65
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 81035593) is 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1nnc(Cl)c(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is UPWBFQBNEIGANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N6S/c11-7-8(13-9(12)16-15-7)19-10-17-14-6-4-2-1-3-5-18(6)10/h1-5H2.
What are the key properties of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 317.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 81035593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).