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

C24H30N8 — CID 18701348

IUPAC4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCn1nc(CCCC)nc1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H30N8/c1-3-5-7-15-32-23(26-22(29-32)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-25-17-21(20)24-27-30-31-28-24/h9-14,17H,3-8,15-16H2,1-2H3,(H,27,28,30,31)
InChIKeyMBAXJTWRQZCWEG-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.64
Rot. Bonds11

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

4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 18701348) has the molecular formula C24H30N8 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
PubChem CID18701348
Molecular FormulaC24H30N8
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCn1nc(CCCC)nc1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H30N8/c1-3-5-7-15-32-23(26-22(29-32)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-25-17-21(20)24-27-30-31-28-24/h9-14,17H,3-8,15-16H2,1-2H3,(H,27,28,30,31)
InChIKeyMBAXJTWRQZCWEG-UHFFFAOYSA-N
XLogP4.64
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 18701260
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 18700905
4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700787
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 19976816
4-[4-[(2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700837
4-[4-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976414
2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700766
1-[5-pentyl-1-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976250
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 18701348) is 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCCCn1nc(CCCC)nc1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The InChIKey is MBAXJTWRQZCWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8/c1-3-5-7-15-32-23(26-22(29-32)8-6-4-2)16-18-9-11-19(12-10-18)20-13-14-25-17-21(20)24-27-30-31-28-24/h9-14,17H,3-8,15-16H2,1-2H3,(H,27,28,30,31).
What are the key properties of 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine has a molecular weight of 430.56 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 18701348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).