3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C27H34ClF3N6O2S — CID 85470115

IUPAC3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCN1CCCC(CS(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C27H34ClF3N6O2S/c1-26(2,3)10-12-37-11-4-5-17(15-37)16-40(38,39)20-8-6-18(7-9-20)23-21(27(29,30)31)13-19(14-22(23)28)33-25-34-24(32)35-36-25/h6-9,13-14,17H,4-5,10-12,15-16H2,1-3H3,(H4,32,33,34,35,36)
InChIKeyBMIBNWSMYJTACH-UHFFFAOYSA-N
MW599.12 g/mol
LogP6.39
Rot. Bonds8

About 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470115) has the molecular formula C27H34ClF3N6O2S and a molecular weight of 599.12 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470115
Molecular FormulaC27H34ClF3N6O2S
Molecular Weight599.12 g/mol
Exact Mass598.21
IUPAC Name3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCN1CCCC(CS(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C27H34ClF3N6O2S/c1-26(2,3)10-12-37-11-4-5-17(15-37)16-40(38,39)20-8-6-18(7-9-20)23-21(27(29,30)31)13-19(14-22(23)28)33-25-34-24(32)35-36-25/h6-9,13-14,17H,4-5,10-12,15-16H2,1-3H3,(H4,32,33,34,35,36)
InChIKeyBMIBNWSMYJTACH-UHFFFAOYSA-N
XLogP6.39
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.12
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470115) is 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)CCN1CCCC(CS(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1.
What is the InChIKey of 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is BMIBNWSMYJTACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N6O2S/c1-26(2,3)10-12-37-11-4-5-17(15-37)16-40(38,39)20-8-6-18(7-9-20)23-21(27(29,30)31)13-19(14-22(23)28)33-25-34-24(32)35-36-25/h6-9,13-14,17H,4-5,10-12,15-16H2,1-3H3,(H4,32,33,34,35,36).
What are the key properties of 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 599.12 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).