1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide

C10H13N5O4S2 — CID 60983330

IUPAC1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C10H13N5O4S2/c1-11-20(16,17)8-2-4-9(5-3-8)21(18,19)14-6-10-12-7-13-15-10/h2-5,7,11,14H,6H2,1H3,(H,12,13,15)
InChIKeyTWGHQRRKTJRVMH-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.81
Rot. Bonds6

About 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide

1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 60983330) has the molecular formula C10H13N5O4S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide
PubChem CID60983330
Molecular FormulaC10H13N5O4S2
Molecular Weight331.38 g/mol
Exact Mass331.04
IUPAC Name1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C10H13N5O4S2/c1-11-20(16,17)8-2-4-9(5-3-8)21(18,19)14-6-10-12-7-13-15-10/h2-5,7,11,14H,6H2,1H3,(H,12,13,15)
InChIKeyTWGHQRRKTJRVMH-UHFFFAOYSA-N
XLogP-0.81
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide (CID 60983330) is 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is TWGHQRRKTJRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S2/c1-11-20(16,17)8-2-4-9(5-3-8)21(18,19)14-6-10-12-7-13-15-10/h2-5,7,11,14H,6H2,1H3,(H,12,13,15).
What are the key properties of 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide?
1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 331.38 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 60983330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).