5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine

C28H30N8O — CID 10435850

IUPAC5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine
SMILESCCCCc1nnc(NCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O/c1-3-4-9-26-30-33-28(29-18-20-12-16-23(37-2)17-13-20)36(26)19-21-10-14-22(15-11-21)24-7-5-6-8-25(24)27-31-34-35-32-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,29,33)(H,31,32,34,35)
InChIKeyYAWGKNOLTSAIMD-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.14
Rot. Bonds11

About 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine

5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine (PubChem CID 10435850) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine
PubChem CID10435850
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine
SMILESCCCCc1nnc(NCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O/c1-3-4-9-26-30-33-28(29-18-20-12-16-23(37-2)17-13-20)36(26)19-21-10-14-22(15-11-21)24-7-5-6-8-25(24)27-31-34-35-32-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,29,33)(H,31,32,34,35)
InChIKeyYAWGKNOLTSAIMD-UHFFFAOYSA-N
XLogP5.14
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 9984390
5-[2-[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10029367
5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10029368
5-[4''-(3-Benzyloxy-5-butyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10389770
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-[1-(4-trifluoromethyl-phenyl)-propyl]-amine
CID 11442212
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 44388393
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine
CID 44388403
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1R)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70682930
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 70693412
3-(o-Ethylphenyl)-5-(p-methoxyphenyl)-s-triazole
CID 174445
1-Methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929623
5,12-Bis(4-methoxyphenyl)-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
CID 16736637

Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine (CID 10435850) is 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine is CCCCc1nnc(NCc2ccc(OC)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine?
The InChIKey is YAWGKNOLTSAIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-3-4-9-26-30-33-28(29-18-20-12-16-23(37-2)17-13-20)36(26)19-21-10-14-22(15-11-21)24-7-5-6-8-25(24)27-31-34-35-32-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,29,33)(H,31,32,34,35).
What are the key properties of 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine?
5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine has a molecular weight of 494.60 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 10435850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).