3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole

C21H24N4O3S — CID 10409437

IUPAC3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESCCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O3S/c1-3-4-8-20-22-23-21(29-15-17-6-5-7-19(13-17)28-2)24(20)14-16-9-11-18(12-10-16)25(26)27/h5-7,9-13H,3-4,8,14-15H2,1-2H3
InChIKeyITEZTLWHDLGPDU-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.88
Rot. Bonds10

About 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole

3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole (PubChem CID 10409437) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
PubChem CID10409437
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESCCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O3S/c1-3-4-8-20-22-23-21(29-15-17-6-5-7-19(13-17)28-2)24(20)14-16-9-11-18(12-10-16)25(26)27/h5-7,9-13H,3-4,8,14-15H2,1-2H3
InChIKeyITEZTLWHDLGPDU-UHFFFAOYSA-N
XLogP4.88
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.88
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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Related Compounds

3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 10361348
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 10364253
3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10470521
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 155554107
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 3284027
N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 3349121

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole (CID 10409437) is 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole is CCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The InChIKey is ITEZTLWHDLGPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-4-8-20-22-23-21(29-15-17-6-5-7-19(13-17)28-2)24(20)14-16-9-11-18(12-10-16)25(26)27/h5-7,9-13H,3-4,8,14-15H2,1-2H3.
What are the key properties of 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole has a molecular weight of 412.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 10409437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).