1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide

C12H19N7O — CID 70744818

IUPAC1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide
SMILESCCCn1ccnc1CNC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H19N7O/c1-2-5-18-7-4-14-11(18)8-15-12(20)10-9-19(6-3-13)17-16-10/h4,7,9H,2-3,5-6,8,13H2,1H3,(H,15,20)
InChIKeyYTIYLUOIUIKQKJ-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.23
Rot. Bonds7

About 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide (PubChem CID 70744818) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide
PubChem CID70744818
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide
SMILESCCCn1ccnc1CNC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H19N7O/c1-2-5-18-7-4-14-11(18)8-15-12(20)10-9-19(6-3-13)17-16-10/h4,7,9H,2-3,5-6,8,13H2,1H3,(H,15,20)
InChIKeyYTIYLUOIUIKQKJ-UHFFFAOYSA-N
XLogP-0.23
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10022354, Example 19
CID 121279557
2-(1H-imidazol-2-yl)-1H-imidazole-5-carboxamide
CID 44339733
US10022354, Example 204
CID 121279712
1-(cyclohexylmethyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 42465167
1H-imidazol-5-yl-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 53612757
1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 56780023
N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1H-1,2,3-triazole-5-carboxamide
CID 56910576
[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 72043991
(2-propan-2-yl-1H-imidazol-5-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72128796
[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 72141944
1H-imidazol-5-yl-[3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 72141976
N-[2-(1-cyclopropyl-5-methyl-1H-imidazol-2-yl)ethyl]-1-methyl-1H-imidazole-4-carboxamide
CID 91923835

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide (CID 70744818) is 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide is CCCn1ccnc1CNC(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide?
The InChIKey is YTIYLUOIUIKQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-2-5-18-7-4-14-11(18)8-15-12(20)10-9-19(6-3-13)17-16-10/h4,7,9H,2-3,5-6,8,13H2,1H3,(H,15,20).
What are the key properties of 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 277.33 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[(1-propylimidazol-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 70744818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).