5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C20H24Cl2N6O2S — CID 129018602

IUPAC5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC1C=C(S(=O)(=O)N2CCCC2)C=CC1CNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H24Cl2N6O2S/c1-13-8-18(31(29,30)28-6-2-3-7-28)5-4-14(13)12-23-19-25-20(27-26-19)24-17-10-15(21)9-16(22)11-17/h4-5,8-11,13-14H,2-3,6-7,12H2,1H3,(H3,23,24,25,26,27)
InChIKeyCGZDQEIXJDBRBH-UHFFFAOYSA-N
MW483.43 g/mol
LogP4.40
Rot. Bonds7

About 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129018602) has the molecular formula C20H24Cl2N6O2S and a molecular weight of 483.43 g/mol. Its IUPAC name is 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129018602
Molecular FormulaC20H24Cl2N6O2S
Molecular Weight483.43 g/mol
Exact Mass482.11
IUPAC Name5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC1C=C(S(=O)(=O)N2CCCC2)C=CC1CNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H24Cl2N6O2S/c1-13-8-18(31(29,30)28-6-2-3-7-28)5-4-14(13)12-23-19-25-20(27-26-19)24-17-10-15(21)9-16(22)11-17/h4-5,8-11,13-14H,2-3,6-7,12H2,1H3,(H3,23,24,25,26,27)
InChIKeyCGZDQEIXJDBRBH-UHFFFAOYSA-N
XLogP4.40
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 129018602) is 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is CC1C=C(S(=O)(=O)N2CCCC2)C=CC1CNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CGZDQEIXJDBRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O2S/c1-13-8-18(31(29,30)28-6-2-3-7-28)5-4-14(13)12-23-19-25-20(27-26-19)24-17-10-15(21)9-16(22)11-17/h4-5,8-11,13-14H,2-3,6-7,12H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 483.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dichlorophenyl)-3-N-[(6-methyl-4-pyrrolidin-1-ylsulfonylcyclohexa-2,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129018602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).