3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

C9H13ClN6O4S2 — CID 67812587

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
SMILESCc1nn(S(=O)(=O)c2ncn(S(=O)(=O)N(C)C)n2)c(C)c1Cl
InChIInChI=1S/C9H13ClN6O4S2/c1-6-8(10)7(2)16(12-6)21(17,18)9-11-5-15(13-9)22(19,20)14(3)4/h5H,1-4H3
InChIKeyDDYYRCOOVPLPDN-UHFFFAOYSA-N
MW368.83 g/mol
LogP-0.36
Rot. Bonds4

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide (PubChem CID 67812587) has the molecular formula C9H13ClN6O4S2 and a molecular weight of 368.83 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
PubChem CID67812587
Molecular FormulaC9H13ClN6O4S2
Molecular Weight368.83 g/mol
Exact Mass368.01
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
SMILESCc1nn(S(=O)(=O)c2ncn(S(=O)(=O)N(C)C)n2)c(C)c1Cl
InChIInChI=1S/C9H13ClN6O4S2/c1-6-8(10)7(2)16(12-6)21(17,18)9-11-5-15(13-9)22(19,20)14(3)4/h5H,1-4H3
InChIKeyDDYYRCOOVPLPDN-UHFFFAOYSA-N
XLogP-0.36
TPSA120.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide (CID 67812587) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide is Cc1nn(S(=O)(=O)c2ncn(S(=O)(=O)N(C)C)n2)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?
The InChIKey is DDYYRCOOVPLPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6O4S2/c1-6-8(10)7(2)16(12-6)21(17,18)9-11-5-15(13-9)22(19,20)14(3)4/h5H,1-4H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide has a molecular weight of 368.83 g/mol, XLogP of -0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide is sourced from PubChem (CID 67812587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).