5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole

C12H18ClN5O2S — CID 167872981

IUPAC5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CS(=O)(=O)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN5O2S/c1-4-5-18-11(14-8-15-18)7-21(19,20)6-10-9(2)16-17(3)12(10)13/h8H,4-7H2,1-3H3
InChIKeyJWCFMYMYSATSBX-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.50
Rot. Bonds6

About 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole

5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole (PubChem CID 167872981) has the molecular formula C12H18ClN5O2S and a molecular weight of 331.83 g/mol. Its IUPAC name is 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole
PubChem CID167872981
Molecular FormulaC12H18ClN5O2S
Molecular Weight331.83 g/mol
Exact Mass331.09
IUPAC Name5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CS(=O)(=O)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN5O2S/c1-4-5-18-11(14-8-15-18)7-21(19,20)6-10-9(2)16-17(3)12(10)13/h8H,4-7H2,1-3H3
InChIKeyJWCFMYMYSATSBX-UHFFFAOYSA-N
XLogP1.50
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonyl]-2-methylpropan-2-amine
CID 113470810
1-(2-propyl-1,2,4-triazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105109707
6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114582074
5-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazol-2-one
CID 136538268
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177
4-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
CID 83261652
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
6-chloro-5-methoxy-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114585157
1-benzyl-5-chloro-3-methyl-4-(2-pyrazol-1-ylethylsulfonylmethyl)pyrazole
CID 47075928
5-chloro-3-(4-chlorophenyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazole
CID 136556765
N-methyl-3-methylsulfonyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105003193

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole (CID 167872981) is 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CS(=O)(=O)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole?
The InChIKey is JWCFMYMYSATSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2S/c1-4-5-18-11(14-8-15-18)7-21(19,20)6-10-9(2)16-17(3)12(10)13/h8H,4-7H2,1-3H3.
What are the key properties of 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole?
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole has a molecular weight of 331.83 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfonylmethyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 167872981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).