N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C18H16ClN5O2 — CID 31859234

IUPACN-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(CC(N)=O)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O2/c1-11-21-17(23-24(11)15-8-4-13(19)5-9-15)18(26)22-14-6-2-12(3-7-14)10-16(20)25/h2-9H,10H2,1H3,(H2,20,25)(H,22,26)
InChIKeyYNDKNDAPGVIAIA-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.51
Rot. Bonds5

About N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 31859234) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID31859234
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC NameN-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(CC(N)=O)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O2/c1-11-21-17(23-24(11)15-8-4-13(19)5-9-15)18(26)22-14-6-2-12(3-7-14)10-16(20)25/h2-9H,10H2,1H3,(H2,20,25)(H,22,26)
InChIKeyYNDKNDAPGVIAIA-UHFFFAOYSA-N
XLogP2.51
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[4-(dipropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78891410
1-(4-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 24587148
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
1-(3,5-dichlorophenyl)-N-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 1473971
1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide
CID 78902007
1-(4-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 15944333
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
1-(4-chlorophenyl)-N-[2-(methoxymethyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78876140
1-(4-chlorophenyl)-5-methyl-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-triazole-3-carboxamide
CID 78902307
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 124786561

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 31859234) is N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(CC(N)=O)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is YNDKNDAPGVIAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-11-21-17(23-24(11)15-8-4-13(19)5-9-15)18(26)22-14-6-2-12(3-7-14)10-16(20)25/h2-9H,10H2,1H3,(H2,20,25)(H,22,26).
What are the key properties of N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 31859234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).