3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C20H21ClF3N7O2S — CID 85469888

IUPAC3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21ClF3N7O2S/c1-30-6-8-31(9-7-30)34(32,33)14-4-2-12(3-5-14)17-15(20(22,23)24)10-13(11-16(17)21)26-19-27-18(25)28-29-19/h2-5,10-11H,6-9H2,1H3,(H4,25,26,27,28,29)
InChIKeyWTPVCUTVLMOCKN-UHFFFAOYSA-N
MW515.95 g/mol
LogP3.41
Rot. Bonds5

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

3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469888) has the molecular formula C20H21ClF3N7O2S and a molecular weight of 515.95 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469888
Molecular FormulaC20H21ClF3N7O2S
Molecular Weight515.95 g/mol
Exact Mass515.11
IUPAC Name3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21ClF3N7O2S/c1-30-6-8-31(9-7-30)34(32,33)14-4-2-12(3-5-14)17-15(20(22,23)24)10-13(11-16(17)21)26-19-27-18(25)28-29-19/h2-5,10-11H,6-9H2,1H3,(H4,25,26,27,28,29)
InChIKeyWTPVCUTVLMOCKN-UHFFFAOYSA-N
XLogP3.41
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469888) is 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CN1CCN(S(=O)(=O)c2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is WTPVCUTVLMOCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7O2S/c1-30-6-8-31(9-7-30)34(32,33)14-4-2-12(3-5-14)17-15(20(22,23)24)10-13(11-16(17)21)26-19-27-18(25)28-29-19/h2-5,10-11H,6-9H2,1H3,(H4,25,26,27,28,29).
What are the key properties of 3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 515.95 g/mol, XLogP of 3.41, 5 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-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).