2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide

C12H13Cl2N5O — CID 61108177

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-18(5-8-2-9(13)4-10(14)3-8)11(20)6-19-7-16-12(15)17-19/h2-4,7H,5-6H2,1H3,(H2,15,17)
InChIKeyAMSLUMXHADPQMH-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.83
Rot. Bonds4

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide (PubChem CID 61108177) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide
PubChem CID61108177
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cc(Cl)cc(Cl)c1)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H13Cl2N5O/c1-18(5-8-2-9(13)4-10(14)3-8)11(20)6-19-7-16-12(15)17-19/h2-4,7H,5-6H2,1H3,(H2,15,17)
InChIKeyAMSLUMXHADPQMH-UHFFFAOYSA-N
XLogP1.83
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
CID 61113902
4-chloro-N-[(3,5-dichlorophenyl)methyl]-N-methylbutanamide
CID 63307571
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)-N-methylacetamide
CID 62984459
methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate
CID 61107923
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide
CID 112843143
2-(3-amino-1,2,4-triazol-1-yl)-N,N-bis(prop-2-enyl)acetamide
CID 61116990
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 61109512
[2-(dimethylamino)-2-oxoethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316451
2-(cyclopropylmethylamino)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide
CID 54872632
3-amino-N-[(3,5-dichlorophenyl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 64523095
N-[(3,5-dichlorophenyl)methyl]-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-N-methylacetamide
CID 154746153
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63222106

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide (CID 61108177) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide is CN(Cc1cc(Cl)cc(Cl)c1)C(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide?
The InChIKey is AMSLUMXHADPQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-18(5-8-2-9(13)4-10(14)3-8)11(20)6-19-7-16-12(15)17-19/h2-4,7H,5-6H2,1H3,(H2,15,17).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide has a molecular weight of 314.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[(3,5-dichlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 61108177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).