3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole

C27H35N5O4S — CID 155518576

IUPAC3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole
SMILESCCCCCCCCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C27H35N5O4S/c1-2-3-4-5-6-7-8-9-10-14-17-30-26(23-15-12-11-13-16-23)28-29-27(30)37-21-22-18-24(31(33)34)20-25(19-22)32(35)36/h11-13,15-16,18-20H,2-10,14,17,21H2,1H3
InChIKeyDRWOFYHCMUIGRS-UHFFFAOYSA-N
MW525.68 g/mol
LogP7.97
Rot. Bonds17

About 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole

3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole (PubChem CID 155518576) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole
PubChem CID155518576
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Name3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole
SMILESCCCCCCCCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C27H35N5O4S/c1-2-3-4-5-6-7-8-9-10-14-17-30-26(23-15-12-11-13-16-23)28-29-27(30)37-21-22-18-24(31(33)34)20-25(19-22)32(35)36/h11-13,15-16,18-20H,2-10,14,17,21H2,1H3
InChIKeyDRWOFYHCMUIGRS-UHFFFAOYSA-N
XLogP7.97
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole (CID 155518576) is 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole is CCCCCCCCCCCCn1c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole?
The InChIKey is DRWOFYHCMUIGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-2-3-4-5-6-7-8-9-10-14-17-30-26(23-15-12-11-13-16-23)28-29-27(30)37-21-22-18-24(31(33)34)20-25(19-22)32(35)36/h11-13,15-16,18-20H,2-10,14,17,21H2,1H3.
What are the key properties of 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole?
3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole has a molecular weight of 525.68 g/mol, XLogP of 7.97, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dinitrophenyl)methylsulfanyl]-4-dodecyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 155518576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).