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

C9H14N4S — CID 65256389

IUPAC2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCc1nc(SCCC(C)(C)C#N)n[nH]1
InChIInChI=1S/C9H14N4S/c1-7-11-8(13-12-7)14-5-4-9(2,3)6-10/h4-5H2,1-3H3,(H,11,12,13)
InChIKeyLCTVVEZUWOUMDR-UHFFFAOYSA-N
MW210.31 g/mol
LogP2.15
Rot. Bonds4

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

2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (PubChem CID 65256389) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
PubChem CID65256389
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESCc1nc(SCCC(C)(C)C#N)n[nH]1
InChIInChI=1S/C9H14N4S/c1-7-11-8(13-12-7)14-5-4-9(2,3)6-10/h4-5H2,1-3H3,(H,11,12,13)
InChIKeyLCTVVEZUWOUMDR-UHFFFAOYSA-N
XLogP2.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (CID 65256389) is 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is Cc1nc(SCCC(C)(C)C#N)n[nH]1.
What is the InChIKey of 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The InChIKey is LCTVVEZUWOUMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-7-11-8(13-12-7)14-5-4-9(2,3)6-10/h4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile has a molecular weight of 210.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 65256389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).