N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide

C13H15ClN4O2 — CID 71979884

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4O2/c1-20-7-6-12(19)16-13-15-9-18(17-13)8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,16,17,19)
InChIKeyCATHTFVATABOJU-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.95
Rot. Bonds6

About N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide (PubChem CID 71979884) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide
PubChem CID71979884
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4O2/c1-20-7-6-12(19)16-13-15-9-18(17-13)8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,16,17,19)
InChIKeyCATHTFVATABOJU-UHFFFAOYSA-N
XLogP1.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550018
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(2,6-dimethylphenoxy)acetamide
CID 46268336
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-hydroxycyclohexyl)acetamide
CID 111720141
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-ethylthiadiazole-5-carboxamide
CID 122145580
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19518175
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 96526745
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273831
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277534
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555892
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415586
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503393

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide (CID 71979884) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide is COCCC(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide?
The InChIKey is CATHTFVATABOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-20-7-6-12(19)16-13-15-9-18(17-13)8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,16,17,19).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide has a molecular weight of 294.74 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide is sourced from PubChem (CID 71979884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).