N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide

C12H16ClN5O2S2 — CID 1086088

IUPACN-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
SMILESCC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5O2S2/c1-12(2,7-21-11-16-15-8-18(11)14)17-22(19,20)10-5-3-9(13)4-6-10/h3-6,8,17H,7,14H2,1-2H3
InChIKeyFMLAYTGETSAEDD-UHFFFAOYSA-N
MW361.88 g/mol
LogP1.49
Rot. Bonds6

About N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide

N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide (PubChem CID 1086088) has the molecular formula C12H16ClN5O2S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
PubChem CID1086088
Molecular FormulaC12H16ClN5O2S2
Molecular Weight361.88 g/mol
Exact Mass361.04
IUPAC NameN-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
SMILESCC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5O2S2/c1-12(2,7-21-11-16-15-8-18(11)14)17-22(19,20)10-5-3-9(13)4-6-10/h3-6,8,17H,7,14H2,1-2H3
InChIKeyFMLAYTGETSAEDD-UHFFFAOYSA-N
XLogP1.49
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide (CID 1086088) is N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide is CC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
The InChIKey is FMLAYTGETSAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S2/c1-12(2,7-21-11-16-15-8-18(11)14)17-22(19,20)10-5-3-9(13)4-6-10/h3-6,8,17H,7,14H2,1-2H3.
What are the key properties of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide has a molecular weight of 361.88 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 1086088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).