1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile

C9H10N6S — CID 63751829

IUPAC1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile
SMILESCc1nc(Sc2c(C#N)c(C)nn2C)n[nH]1
InChIInChI=1S/C9H10N6S/c1-5-7(4-10)8(15(3)14-5)16-9-11-6(2)12-13-9/h1-3H3,(H,11,12,13)
InChIKeyQNOCRZQTIRVGQZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.18
Rot. Bonds2

About 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile

1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile (PubChem CID 63751829) has the molecular formula C9H10N6S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile
PubChem CID63751829
Molecular FormulaC9H10N6S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile
SMILESCc1nc(Sc2c(C#N)c(C)nn2C)n[nH]1
InChIInChI=1S/C9H10N6S/c1-5-7(4-10)8(15(3)14-5)16-9-11-6(2)12-13-9/h1-3H3,(H,11,12,13)
InChIKeyQNOCRZQTIRVGQZ-UHFFFAOYSA-N
XLogP1.18
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile (CID 63751829) is 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile is Cc1nc(Sc2c(C#N)c(C)nn2C)n[nH]1.
What is the InChIKey of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile?
The InChIKey is QNOCRZQTIRVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6S/c1-5-7(4-10)8(15(3)14-5)16-9-11-6(2)12-13-9/h1-3H3,(H,11,12,13).
What are the key properties of 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile has a molecular weight of 234.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 63751829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).