N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide

C13H12Cl2N6O2S — CID 17022537

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)cn1
InChIInChI=1S/C13H12Cl2N6O2S/c1-20-7-10(5-17-20)24(22,23)19-13-16-8-21(18-13)6-9-2-3-11(14)12(15)4-9/h2-5,7-8H,6H2,1H3,(H,18,19)
InChIKeyHBRZANSFSJCTDX-UHFFFAOYSA-N
MW387.25 g/mol
LogP2.17
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 17022537) has the molecular formula C13H12Cl2N6O2S and a molecular weight of 387.25 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID17022537
Molecular FormulaC13H12Cl2N6O2S
Molecular Weight387.25 g/mol
Exact Mass386.01
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)cn1
InChIInChI=1S/C13H12Cl2N6O2S/c1-20-7-10(5-17-20)24(22,23)19-13-16-8-21(18-13)6-9-2-3-11(14)12(15)4-9/h2-5,7-8H,6H2,1H3,(H,18,19)
InChIKeyHBRZANSFSJCTDX-UHFFFAOYSA-N
XLogP2.17
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 22771997
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022679
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22772007
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide
CID 22772004
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-4-sulfonamide
CID 22206959
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20896504
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22772069
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
N-(4-chloro-2-pyridinyl)-1-methylpyrazole-4-sulfonamide
CID 71972209

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide (CID 17022537) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)cn1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is HBRZANSFSJCTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N6O2S/c1-20-7-10(5-17-20)24(22,23)19-13-16-8-21(18-13)6-9-2-3-11(14)12(15)4-9/h2-5,7-8H,6H2,1H3,(H,18,19).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide?
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 387.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 17022537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).