3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol

C10H17N3O — CID 24688422

IUPAC3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol
SMILESOCCCc1nnc2n1CCCCC2
InChIInChI=1S/C10H17N3O/c14-8-4-6-10-12-11-9-5-2-1-3-7-13(9)10/h14H,1-8H2
InChIKeyNSSYKAOEKXVYON-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.93
Rot. Bonds3

About 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol (PubChem CID 24688422) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol
PubChem CID24688422
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol
SMILESOCCCc1nnc2n1CCCCC2
InChIInChI=1S/C10H17N3O/c14-8-4-6-10-12-11-9-5-2-1-3-7-13(9)10/h14H,1-8H2
InChIKeyNSSYKAOEKXVYON-UHFFFAOYSA-N
XLogP0.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol (CID 24688422) is 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol is OCCCc1nnc2n1CCCCC2.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol?
The InChIKey is NSSYKAOEKXVYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c14-8-4-6-10-12-11-9-5-2-1-3-7-13(9)10/h14H,1-8H2.
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol?
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol has a molecular weight of 195.27 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-ol is sourced from PubChem (CID 24688422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).