4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine

C13H21N7 — CID 107078809

IUPAC4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2nnc3n2CCCC3)nn1
InChIInChI=1S/C13H21N7/c14-7-3-1-5-11-9-19(18-15-11)10-13-17-16-12-6-2-4-8-20(12)13/h9H,1-8,10,14H2
InChIKeyASOUGRDUXCXWNF-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.54
Rot. Bonds6

About 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine

4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine (PubChem CID 107078809) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine
PubChem CID107078809
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2nnc3n2CCCC3)nn1
InChIInChI=1S/C13H21N7/c14-7-3-1-5-11-9-19(18-15-11)10-13-17-16-12-6-2-4-8-20(12)13/h9H,1-8,10,14H2
InChIKeyASOUGRDUXCXWNF-UHFFFAOYSA-N
XLogP0.54
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-amine
CID 81056866
1-cyclopropyl-N-[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]methyl]methanamine
CID 107078674
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 47003546
1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]propan-1-ol
CID 107078682
4-[1-(2-cyclopropylethyl)triazol-4-yl]butan-1-amine
CID 104539266
1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one
CID 106209486
N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 166219106
4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 113424709
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 107076242
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine
CID 80655974
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride
CID 25248740

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine (CID 107078809) is 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(Cc2nnc3n2CCCC3)nn1.
What is the InChIKey of 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine?
The InChIKey is ASOUGRDUXCXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c14-7-3-1-5-11-9-19(18-15-11)10-13-17-16-12-6-2-4-8-20(12)13/h9H,1-8,10,14H2.
What are the key properties of 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine?
4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine has a molecular weight of 275.36 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 107078809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).