5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole

C25H31N7 — CID 19750648

IUPAC5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole
SMILESCCCCCn1nc(C(C)CC)nc1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C25H31N7/c1-4-6-10-15-32-23(26-24(29-32)18(3)5-2)17-19-13-14-21(20-11-8-7-9-12-20)22(16-19)25-27-30-31-28-25/h7-9,11-14,16,18H,4-6,10,15,17H2,1-3H3,(H,27,28,30,31)
InChIKeyKFADCQPCYUCRIN-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.42
Rot. Bonds10

About 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole

5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole (PubChem CID 19750648) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole
PubChem CID19750648
Molecular FormulaC25H31N7
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC Name5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole
SMILESCCCCCn1nc(C(C)CC)nc1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C25H31N7/c1-4-6-10-15-32-23(26-24(29-32)18(3)5-2)17-19-13-14-21(20-11-8-7-9-12-20)22(16-19)25-27-30-31-28-25/h7-9,11-14,16,18H,4-6,10,15,17H2,1-3H3,(H,27,28,30,31)
InChIKeyKFADCQPCYUCRIN-UHFFFAOYSA-N
XLogP5.42
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole with MolForge

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Related Compounds

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-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700865
5-[5-[[5-(1,1-difluoropentyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylphenyl]-2H-tetrazole
CID 67876374
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
4-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976221
4-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976342
5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701272
5-[(5-ethyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701424
4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18701348
3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976418
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
2-[4-[(5-methyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700732

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole?
The IUPAC name of 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole (CID 19750648) is 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole.
What is the SMILES notation for 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole?
The canonical SMILES for 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole is CCCCCn1nc(C(C)CC)nc1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole?
The InChIKey is KFADCQPCYUCRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7/c1-4-6-10-15-32-23(26-24(29-32)18(3)5-2)17-19-13-14-21(20-11-8-7-9-12-20)22(16-19)25-27-30-31-28-25/h7-9,11-14,16,18H,4-6,10,15,17H2,1-3H3,(H,27,28,30,31).
What are the key properties of 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole?
5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole has a molecular weight of 429.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole is sourced from PubChem (CID 19750648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).