methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate

C16H19ClN4O3 — CID 78884635

IUPACmethyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(C)C
InChIInChI=1S/C16H19ClN4O3/c1-10(2)20(9-14(22)24-4)16(23)15-18-11(3)21(19-15)13-7-5-12(17)6-8-13/h5-8,10H,9H2,1-4H3
InChIKeyDLEZAIDSDANTCW-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.25
Rot. Bonds5

About methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate

methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate (PubChem CID 78884635) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate
PubChem CID78884635
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Namemethyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(C)C
InChIInChI=1S/C16H19ClN4O3/c1-10(2)20(9-14(22)24-4)16(23)15-18-11(3)21(19-15)13-7-5-12(17)6-8-13/h5-8,10H,9H2,1-4H3
InChIKeyDLEZAIDSDANTCW-UHFFFAOYSA-N
XLogP2.25
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate with MolForge

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78865661
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492
1-(4-chlorophenyl)-N-(cyclopropylmethyl)-5-methyl-N-(1-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 86876173
1-(4-chlorophenyl)-N-cyclopropyl-5-methyl-N-(3-methylbutyl)-1,2,4-triazole-3-carboxamide
CID 78873942
N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 55892065
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
1-(4-chlorophenyl)-5-methyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 78881949
1-(4-chlorophenyl)-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78879698
N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78883233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate (CID 78884635) is methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(C)C.
What is the InChIKey of methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate?
The InChIKey is DLEZAIDSDANTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-10(2)20(9-14(22)24-4)16(23)15-18-11(3)21(19-15)13-7-5-12(17)6-8-13/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate?
methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate has a molecular weight of 350.81 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 78884635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).