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

C18H14ClN5O2S — CID 44529002

IUPAC4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-2-9-23-17(12-3-6-14(19)7-4-12)21-22-18(23)27-15-8-5-13(11-20)16(10-15)24(25)26/h3-8,10H,2,9H2,1H3
InChIKeyYVEZQWLDTXVEAH-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.94
Rot. Bonds6

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

4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529002) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
PubChem CID44529002
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
SMILESCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-2-9-23-17(12-3-6-14(19)7-4-12)21-22-18(23)27-15-8-5-13(11-20)16(10-15)24(25)26/h3-8,10H,2,9H2,1H3
InChIKeyYVEZQWLDTXVEAH-UHFFFAOYSA-N
XLogP4.94
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529002) is 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
The InChIKey is YVEZQWLDTXVEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-2-9-23-17(12-3-6-14(19)7-4-12)21-22-18(23)27-15-8-5-13(11-20)16(10-15)24(25)26/h3-8,10H,2,9H2,1H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?
4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 399.86 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).