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

C12H10ClN5O — CID 1244173

IUPACN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H10ClN5O/c13-10-4-2-1-3-9(10)7-18-8-15-12(17-18)16-11(19)5-6-14/h1-4,8H,5,7H2,(H,16,17,19)
InChIKeyVPTNJYFEFYVWSS-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.83
Rot. Bonds4

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

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide (PubChem CID 1244173) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide
PubChem CID1244173
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H10ClN5O/c13-10-4-2-1-3-9(10)7-18-8-15-12(17-18)16-11(19)5-6-14/h1-4,8H,5,7H2,(H,16,17,19)
InChIKeyVPTNJYFEFYVWSS-UHFFFAOYSA-N
XLogP1.83
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide (CID 1244173) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide is N#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide?
The InChIKey is VPTNJYFEFYVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c13-10-4-2-1-3-9(10)7-18-8-15-12(17-18)16-11(19)5-6-14/h1-4,8H,5,7H2,(H,16,17,19).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide?
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide has a molecular weight of 275.70 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 N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-cyanoacetamide is sourced from PubChem (CID 1244173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).