3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H15N9OS — CID 169343098

IUPAC3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCCSc1nnc(-c2ccccc2NC=C(C#N)c2nn[nH]n2)c(=O)[nH]1
InChIInChI=1S/C16H15N9OS/c1-2-7-27-16-19-15(26)13(20-23-16)11-5-3-4-6-12(11)18-9-10(8-17)14-21-24-25-22-14/h3-6,9,18H,2,7H2,1H3,(H,19,23,26)(H,21,22,24,25)
InChIKeyJVNSCOZBVRTSFL-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.82
Rot. Bonds7

About 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343098) has the molecular formula C16H15N9OS and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343098
Molecular FormulaC16H15N9OS
Molecular Weight381.43 g/mol
Exact Mass381.11
IUPAC Name3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCCSc1nnc(-c2ccccc2NC=C(C#N)c2nn[nH]n2)c(=O)[nH]1
InChIInChI=1S/C16H15N9OS/c1-2-7-27-16-19-15(26)13(20-23-16)11-5-3-4-6-12(11)18-9-10(8-17)14-21-24-25-22-14/h3-6,9,18H,2,7H2,1H3,(H,19,23,26)(H,21,22,24,25)
InChIKeyJVNSCOZBVRTSFL-UHFFFAOYSA-N
XLogP1.82
TPSA148.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343098) is 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCCSc1nnc(-c2ccccc2NC=C(C#N)c2nn[nH]n2)c(=O)[nH]1.
What is the InChIKey of 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is JVNSCOZBVRTSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N9OS/c1-2-7-27-16-19-15(26)13(20-23-16)11-5-3-4-6-12(11)18-9-10(8-17)14-21-24-25-22-14/h3-6,9,18H,2,7H2,1H3,(H,19,23,26)(H,21,22,24,25).
What are the key properties of 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 381.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).