1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide

C14H16BrN5OS — CID 3071017

IUPAC1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide
SMILESBr.Cc1nc(Sc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1
InChIInChI=1S/C14H15N5OS.BrH/c1-9-12(21-14-15-10(2)16-17-14)13(20)19(18(9)3)11-7-5-4-6-8-11;/h4-8H,1-3H3,(H,15,16,17);1H
InChIKeyXOJOECIKVVNZAN-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.64
Rot. Bonds3

About 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide

1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide (PubChem CID 3071017) has the molecular formula C14H16BrN5OS and a molecular weight of 382.29 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide.

Molecular Properties

Compound Name1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide
PubChem CID3071017
Molecular FormulaC14H16BrN5OS
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC Name1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide
SMILESBr.Cc1nc(Sc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1
InChIInChI=1S/C14H15N5OS.BrH/c1-9-12(21-14-15-10(2)16-17-14)13(20)19(18(9)3)11-7-5-4-6-8-11;/h4-8H,1-3H3,(H,15,16,17);1H
InChIKeyXOJOECIKVVNZAN-UHFFFAOYSA-N
XLogP2.64
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide?
The IUPAC name of 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide (CID 3071017) is 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide.
What is the SMILES notation for 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide?
The canonical SMILES for 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide is Br.Cc1nc(Sc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1.
What is the InChIKey of 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide?
The InChIKey is XOJOECIKVVNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS.BrH/c1-9-12(21-14-15-10(2)16-17-14)13(20)19(18(9)3)11-7-5-4-6-8-11;/h4-8H,1-3H3,(H,15,16,17);1H.
What are the key properties of 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide?
1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide has a molecular weight of 382.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide is sourced from PubChem (CID 3071017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).