5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane

C14H21ClN4O — CID 142869035

IUPAC5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane
SMILESCC.CC.Cn1nnc(C(N)=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O.2C2H6/c1-15-9(8(10(12)16)13-14-15)6-2-4-7(11)5-3-6;2*1-2/h2-5H,1H3,(H2,12,16);2*1-2H3
InChIKeyPFSOMKHMWMTWJB-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.29
Rot. Bonds2

About 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane

5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane (PubChem CID 142869035) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane
PubChem CID142869035
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane
SMILESCC.CC.Cn1nnc(C(N)=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O.2C2H6/c1-15-9(8(10(12)16)13-14-15)6-2-4-7(11)5-3-6;2*1-2/h2-5H,1H3,(H2,12,16);2*1-2H3
InChIKeyPFSOMKHMWMTWJB-UHFFFAOYSA-N
XLogP3.29
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
1,5-dimethyltriazole-4-carboxamide
CID 82207950
1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone
CID 105495560
methyl 5-(4-chlorophenyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103105508
[5-(4-chlorophenyl)-3-methyltriazol-4-yl]methanol
CID 146469015
5-(4-chlorophenyl)-1-methylpyrazol-4-amine
CID 28803588
5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
CID 82207581
5-amino-1-[[3,5-dichloro-4-(4-chlorophenyl)phenyl]methyl]triazole-4-carboxamide
CID 118862569
1-methyl-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82207667
3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69206018

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane?
The IUPAC name of 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane (CID 142869035) is 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane.
What is the SMILES notation for 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane?
The canonical SMILES for 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane is CC.CC.Cn1nnc(C(N)=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane?
The InChIKey is PFSOMKHMWMTWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O.2C2H6/c1-15-9(8(10(12)16)13-14-15)6-2-4-7(11)5-3-6;2*1-2/h2-5H,1H3,(H2,12,16);2*1-2H3.
What are the key properties of 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane?
5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane has a molecular weight of 296.80 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-methyltriazole-4-carboxamide;ethane is sourced from PubChem (CID 142869035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).