3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C11H14ClN5OS — CID 62882653

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1nn(C)c(Cl)c1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H14ClN5OS/c1-6-8(9(12)16(2)15-6)5-19-11-14-13-10(18)17(11)7-3-4-7/h7H,3-5H2,1-2H3,(H,13,18)
InChIKeyRZDFRNWOLAVIPL-UHFFFAOYSA-N
MW299.79 g/mol
LogP1.89
Rot. Bonds4

About 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882653) has the molecular formula C11H14ClN5OS and a molecular weight of 299.79 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882653
Molecular FormulaC11H14ClN5OS
Molecular Weight299.79 g/mol
Exact Mass299.06
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1nn(C)c(Cl)c1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H14ClN5OS/c1-6-8(9(12)16(2)15-6)5-19-11-14-13-10(18)17(11)7-3-4-7/h7H,3-5H2,1-2H3,(H,13,18)
InChIKeyRZDFRNWOLAVIPL-UHFFFAOYSA-N
XLogP1.89
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882653) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is Cc1nn(C)c(Cl)c1CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is RZDFRNWOLAVIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5OS/c1-6-8(9(12)16(2)15-6)5-19-11-14-13-10(18)17(11)7-3-4-7/h7H,3-5H2,1-2H3,(H,13,18).
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 299.79 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).