5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine

C15H21ClN6O2S — CID 144695580

IUPAC5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Cl)cc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)n[nH]2)c1
InChIInChI=1S/C15H21ClN6O2S/c1-10-7-11(16)9-13(8-10)18-15-19-14(20-21-15)17-12-3-5-22(6-4-12)25(2,23)24/h7-9,12H,3-6H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyROUYWLIRGLFPED-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.35
Rot. Bonds5

About 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine

5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 144695580) has the molecular formula C15H21ClN6O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID144695580
Molecular FormulaC15H21ClN6O2S
Molecular Weight384.89 g/mol
Exact Mass384.11
IUPAC Name5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Cl)cc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)n[nH]2)c1
InChIInChI=1S/C15H21ClN6O2S/c1-10-7-11(16)9-13(8-10)18-15-19-14(20-21-15)17-12-3-5-22(6-4-12)25(2,23)24/h7-9,12H,3-6H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyROUYWLIRGLFPED-UHFFFAOYSA-N
XLogP2.35
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
CID 85469890
N-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
CID 85470001
N-((4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-4-yl)methyl)methanesulfonamide
CID 118624941
N-[(1S)-1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
CID 118624958
N-((4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-6'-(trifluoromethyl)biphenyl-3-yl)methyl)methanesulfonamide
CID 118625190
N*3*-(3,5-Dichloro-phenyl)-N*5*-(1-methanesulfonyl-piperidin-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 78318171
4-((3-(3,5-dichlorophenylamino)-1H-1,2,4-triazol-5-ylamino)methyl)-N,N-dimethylbenzenesulfonamide
CID 78319027
N-[2-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide
CID 121410284
N-[3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide
CID 121410286
N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]phenyl]methanesulfonamide
CID 121410348
5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 129018645
5-N-(3,5-dimethylphenyl)-3-N-(1-methylsulfanylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 129018726

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (CID 144695580) is 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is Cc1cc(Cl)cc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)n[nH]2)c1.
What is the InChIKey of 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ROUYWLIRGLFPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6O2S/c1-10-7-11(16)9-13(8-10)18-15-19-14(20-21-15)17-12-3-5-22(6-4-12)25(2,23)24/h7-9,12H,3-6H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 384.89 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 144695580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).