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

C24H30N8 — CID 10455383

IUPAC4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCCc1nc(CCCCN)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H30N8/c1-2-3-11-23-26-22(10-6-7-16-25)29-32(23)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-27-30-31-28-24/h4-5,8-9,12-15H,2-3,6-7,10-11,16-17,25H2,1H3,(H,27,28,30,31)
InChIKeyIXGZETRJLQAOEC-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.80
Rot. Bonds11

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

4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine (PubChem CID 10455383) has the molecular formula C24H30N8 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
PubChem CID10455383
Molecular FormulaC24H30N8
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCCc1nc(CCCCN)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H30N8/c1-2-3-11-23-26-22(10-6-7-16-25)29-32(23)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-27-30-31-28-24/h4-5,8-9,12-15H,2-3,6-7,10-11,16-17,25H2,1H3,(H,27,28,30,31)
InChIKeyIXGZETRJLQAOEC-UHFFFAOYSA-N
XLogP3.80
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 19976816
2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
5-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976156
5-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976461

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine (CID 10455383) is 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine is CCCCc1nc(CCCCN)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The InChIKey is IXGZETRJLQAOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8/c1-2-3-11-23-26-22(10-6-7-16-25)29-32(23)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-27-30-31-28-24/h4-5,8-9,12-15H,2-3,6-7,10-11,16-17,25H2,1H3,(H,27,28,30,31).
What are the key properties of 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine has a molecular weight of 430.56 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine is sourced from PubChem (CID 10455383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).