4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

C19H17N5O3S — CID 44529003

IUPAC4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H17N5O3S/c1-3-10-23-18(13-4-7-15(27-2)8-5-13)21-22-19(23)28-16-9-6-14(12-20)17(11-16)24(25)26/h4-9,11H,3,10H2,1-2H3
InChIKeyRTWYJUWRFPYUHM-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.29
Rot. Bonds7

About 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529003) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529003
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H17N5O3S/c1-3-10-23-18(13-4-7-15(27-2)8-5-13)21-22-19(23)28-16-9-6-14(12-20)17(11-16)24(25)26/h4-9,11H,3,10H2,1-2H3
InChIKeyRTWYJUWRFPYUHM-UHFFFAOYSA-N
XLogP4.29
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529003) is 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is RTWYJUWRFPYUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-3-10-23-18(13-4-7-15(27-2)8-5-13)21-22-19(23)28-16-9-6-14(12-20)17(11-16)24(25)26/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 395.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).