1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide

C13H20N8O — CID 70769257

IUPAC1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2nnc3n2CCCCC3)nn1
InChIInChI=1S/C13H20N8O/c14-5-7-20-9-10(16-19-20)13(22)15-8-12-18-17-11-4-2-1-3-6-21(11)12/h9H,1-8,14H2,(H,15,22)
InChIKeyYQNBAGZLKQRSKG-UHFFFAOYSA-N
MW304.36 g/mol
LogP-0.52
Rot. Bonds5

About 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide

1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 70769257) has the molecular formula C13H20N8O and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
PubChem CID70769257
Molecular FormulaC13H20N8O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2nnc3n2CCCCC3)nn1
InChIInChI=1S/C13H20N8O/c14-5-7-20-9-10(16-19-20)13(22)15-8-12-18-17-11-4-2-1-3-6-21(11)12/h9H,1-8,14H2,(H,15,22)
InChIKeyYQNBAGZLKQRSKG-UHFFFAOYSA-N
XLogP-0.52
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-piperidin-2-ylethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide
CID 70727559
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 70755481
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
1-(2-aminoethyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]triazole-4-carboxamide
CID 103966689
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
1-piperidin-1-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexane-1-carboxamide
CID 50977682
1-(2-aminoethyl)-N-[(3-hydroxycyclobutyl)methyl]triazole-4-carboxamide
CID 66004025
1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide
CID 126771645
5-(furan-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 86950756
1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide
CID 46976546
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483
1-(2-aminoethyl)-N-cyclopentyloxytriazole-4-carboxamide
CID 83235479

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide (CID 70769257) is 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide is NCCn1cc(C(=O)NCc2nnc3n2CCCCC3)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is YQNBAGZLKQRSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8O/c14-5-7-20-9-10(16-19-20)13(22)15-8-12-18-17-11-4-2-1-3-6-21(11)12/h9H,1-8,14H2,(H,15,22).
What are the key properties of 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide?
1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 304.36 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 70769257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).