1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one

C18H16Cl2N6O — CID 85470055

IUPAC1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(N4CCCC4=O)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C18H16Cl2N6O/c19-13-8-11(22-18-23-17(21)24-25-18)9-14(20)16(13)10-3-5-12(6-4-10)26-7-1-2-15(26)27/h3-6,8-9H,1-2,7H2,(H4,21,22,23,24,25)
InChIKeyQDADGQGACKGRBR-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one

1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one (PubChem CID 85470055) has the molecular formula C18H16Cl2N6O and a molecular weight of 403.27 g/mol. Its IUPAC name is 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one
PubChem CID85470055
Molecular FormulaC18H16Cl2N6O
Molecular Weight403.27 g/mol
Exact Mass402.08
IUPAC Name1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(N4CCCC4=O)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C18H16Cl2N6O/c19-13-8-11(22-18-23-17(21)24-25-18)9-14(20)16(13)10-3-5-12(6-4-10)26-7-1-2-15(26)27/h3-6,8-9H,1-2,7H2,(H4,21,22,23,24,25)
InChIKeyQDADGQGACKGRBR-UHFFFAOYSA-N
XLogP4.23
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-Difluorocyclohexanecarboxylic acid [4'-(5-amino-1H-[1,2,4]triazol-3-ylamino)-2',6'-dichloro-biphenyl-4-yl]-amide
CID 118632513
4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2',6'-dichloro-biphenyl-4-carboxylic acid tert-butylamide
CID 85469713
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide
CID 85469769
N*3*-(2,6-Dichloro-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 85470110
N3-(4'-amino-2,6-dichlorobiphenyl-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 85470112
N-(4'-(5-amino-1H-[1,2,4]triazol-3-ylamino)-2',6'-dichlorobiphenyl-4-yl)-2-methoxyacetamide
CID 85470226
3-N-[3,5-dichloro-4-(3-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470334
3-N-[3,5-dichloro-4-(4-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470338
3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470401
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
CID 85470468
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2',6'-dichlorobiphenyl-3-carboxamide
CID 90391319
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2',6'-dichlorobiphenyl-4-carboxamide
CID 90391771

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one (CID 85470055) is 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one is Nc1nc(Nc2cc(Cl)c(-c3ccc(N4CCCC4=O)cc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one?
The InChIKey is QDADGQGACKGRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O/c19-13-8-11(22-18-23-17(21)24-25-18)9-14(20)16(13)10-3-5-12(6-4-10)26-7-1-2-15(26)27/h3-6,8-9H,1-2,7H2,(H4,21,22,23,24,25).
What are the key properties of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one?
1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one has a molecular weight of 403.27 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 85470055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).