1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide

C12H18ClN7O — CID 70721024

IUPAC1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide
SMILESCc1nn(CCNC(=O)c2cn(CCN)nn2)c(C)c1Cl
InChIInChI=1S/C12H18ClN7O/c1-8-11(13)9(2)20(17-8)6-4-15-12(21)10-7-19(5-3-14)18-16-10/h7H,3-6,14H2,1-2H3,(H,15,21)
InChIKeyBHBLNPWOWYXZFB-UHFFFAOYSA-N
MW311.78 g/mol
LogP0.13
Rot. Bonds6

About 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide (PubChem CID 70721024) has the molecular formula C12H18ClN7O and a molecular weight of 311.78 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide
PubChem CID70721024
Molecular FormulaC12H18ClN7O
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide
SMILESCc1nn(CCNC(=O)c2cn(CCN)nn2)c(C)c1Cl
InChIInChI=1S/C12H18ClN7O/c1-8-11(13)9(2)20(17-8)6-4-15-12(21)10-7-19(5-3-14)18-16-10/h7H,3-6,14H2,1-2H3,(H,15,21)
InChIKeyBHBLNPWOWYXZFB-UHFFFAOYSA-N
XLogP0.13
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide (CID 70721024) is 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide is Cc1nn(CCNC(=O)c2cn(CCN)nn2)c(C)c1Cl.
What is the InChIKey of 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide?
The InChIKey is BHBLNPWOWYXZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN7O/c1-8-11(13)9(2)20(17-8)6-4-15-12(21)10-7-19(5-3-14)18-16-10/h7H,3-6,14H2,1-2H3,(H,15,21).
What are the key properties of 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide has a molecular weight of 311.78 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 70721024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).