N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C12H13Cl2N5O — CID 119385538

IUPACN-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCN)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2N5O/c1-7-17-11(12(20)16-6-5-15)18-19(7)10-8(13)3-2-4-9(10)14/h2-4H,5-6,15H2,1H3,(H,16,20)
InChIKeyPGCJITHDORYQNN-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.57
Rot. Bonds4

About N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 119385538) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID119385538
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC NameN-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCN)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2N5O/c1-7-17-11(12(20)16-6-5-15)18-19(7)10-8(13)3-2-4-9(10)14/h2-4H,5-6,15H2,1H3,(H,16,20)
InChIKeyPGCJITHDORYQNN-UHFFFAOYSA-N
XLogP1.57
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119504346
N-(1-amino-2-methylpropan-2-yl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 119525130
1-(2,6-dichlorophenyl)-5-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 86935702
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 119199063
N-(2-aminoethyl)-1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119385059
N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119612506
1-(2,6-dichlorophenyl)-5-methyl-N-(piperidin-3-ylmethyl)-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119464610
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119430439
2-[[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200091
N-(2-amino-2-methylpropyl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119626727
1-(2,6-dichlorophenyl)-N-(3-methoxy-6-methyl-2-pyridinyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 75468210

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 119385538) is N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCN)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is PGCJITHDORYQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-7-17-11(12(20)16-6-5-15)18-19(7)10-8(13)3-2-4-9(10)14/h2-4H,5-6,15H2,1H3,(H,16,20).
What are the key properties of N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 119385538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).