2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C12H11ClN4OS — CID 62947335

IUPAC2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCn1c(Sc2ccc(C#N)c(Cl)c2)n[nH]c1=O
InChIInChI=1S/C12H11ClN4OS/c1-2-5-17-11(18)15-16-12(17)19-9-4-3-8(7-14)10(13)6-9/h3-4,6H,2,5H2,1H3,(H,15,18)
InChIKeyXAXIVRLNPRRXNC-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.66
Rot. Bonds4

About 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 62947335) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID62947335
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC Name2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCn1c(Sc2ccc(C#N)c(Cl)c2)n[nH]c1=O
InChIInChI=1S/C12H11ClN4OS/c1-2-5-17-11(18)15-16-12(17)19-9-4-3-8(7-14)10(13)6-9/h3-4,6H,2,5H2,1H3,(H,15,18)
InChIKeyXAXIVRLNPRRXNC-UHFFFAOYSA-N
XLogP2.66
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 62947335) is 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CCCn1c(Sc2ccc(C#N)c(Cl)c2)n[nH]c1=O.
What is the InChIKey of 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is XAXIVRLNPRRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c1-2-5-17-11(18)15-16-12(17)19-9-4-3-8(7-14)10(13)6-9/h3-4,6H,2,5H2,1H3,(H,15,18).
What are the key properties of 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 294.77 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 62947335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).