N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide

C12H16ClN5O2S2 — CID 2345308

IUPACN-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
SMILESCC(C)(CSc1n[nH]c(N)n1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5O2S2/c1-12(2,7-21-11-15-10(14)16-17-11)18-22(19,20)9-5-3-8(13)4-6-9/h3-6,18H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyRTNYLBLCRQGQME-UHFFFAOYSA-N
MW361.88 g/mol
LogP1.89
Rot. Bonds6

About N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide

N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide (PubChem CID 2345308) has the molecular formula C12H16ClN5O2S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
PubChem CID2345308
Molecular FormulaC12H16ClN5O2S2
Molecular Weight361.88 g/mol
Exact Mass361.04
IUPAC NameN-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
SMILESCC(C)(CSc1n[nH]c(N)n1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5O2S2/c1-12(2,7-21-11-15-10(14)16-17-11)18-22(19,20)9-5-3-8(13)4-6-9/h3-6,18H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyRTNYLBLCRQGQME-UHFFFAOYSA-N
XLogP1.89
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
CID 2345306
N-{2-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1,1-dimethylethyl}-4-chlorobenzenesulfonamide
CID 1086088
N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 2815549
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-benzenesulfonamide
CID 11323290
3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 3835211
4-chloro-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
CID 3936260
4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
CID 2117684
4-chloro-N-[(1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
CID 2146802
4-chloro-N-[(1R,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
CID 2146803
4-chloro-N-[(1S,2S)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
CID 2146804
4-chloro-N-[(1R,2S)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]benzenesulfonamide
CID 2146805
3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 3810817

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide (CID 2345308) is N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide is CC(C)(CSc1n[nH]c(N)n1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
The InChIKey is RTNYLBLCRQGQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S2/c1-12(2,7-21-11-15-10(14)16-17-11)18-22(19,20)9-5-3-8(13)4-6-9/h3-6,18H,7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide?
N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide has a molecular weight of 361.88 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 2345308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).