N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

C12H10ClN5O — CID 47120491

IUPACN-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cnnc1C#N
InChIInChI=1S/C12H10ClN5O/c1-8-9(13)3-2-4-10(8)16-12(19)6-18-7-15-17-11(18)5-14/h2-4,7H,6H2,1H3,(H,16,19)
InChIKeyPZFCGRRDVDAVNY-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.75
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide

N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (PubChem CID 47120491) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
PubChem CID47120491
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cnnc1C#N
InChIInChI=1S/C12H10ClN5O/c1-8-9(13)3-2-4-10(8)16-12(19)6-18-7-15-17-11(18)5-14/h2-4,7H,6H2,1H3,(H,16,19)
InChIKeyPZFCGRRDVDAVNY-UHFFFAOYSA-N
XLogP1.75
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19520530
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17270452
2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803
1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 82107998
N-(3-chloro-2-methylphenyl)-2-(3-methylindazol-1-yl)acetamide
CID 22509830
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N-(3-chloro-2-methylphenyl)-N',N'-diethylpropanediamide
CID 108951094

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide (CID 47120491) is N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide is Cc1c(Cl)cccc1NC(=O)Cn1cnnc1C#N.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
The InChIKey is PZFCGRRDVDAVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-8-9(13)3-2-4-10(8)16-12(19)6-18-7-15-17-11(18)5-14/h2-4,7H,6H2,1H3,(H,16,19).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide?
N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide has a molecular weight of 275.70 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 47120491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).