5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole

C24H29N7 — CID 19750559

IUPAC5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCCn1nc(CC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H29N7/c1-3-5-6-9-16-31-23(25-22(4-2)28-31)17-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-26-29-30-27-24/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,26,27,29,30)
InChIKeyNFKIVUBFBVPYMP-UHFFFAOYSA-N
MW415.55 g/mol
LogP4.86
Rot. Bonds10

About 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750559) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19750559
Molecular FormulaC24H29N7
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC Name5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCCn1nc(CC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H29N7/c1-3-5-6-9-16-31-23(25-22(4-2)28-31)17-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-26-29-30-27-24/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,26,27,29,30)
InChIKeyNFKIVUBFBVPYMP-UHFFFAOYSA-N
XLogP4.86
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-ethyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701424
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701272
3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 18701260
3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385
4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18701348
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[[5-(1,1-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750672

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19750559) is 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCCCCn1nc(CC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is NFKIVUBFBVPYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7/c1-3-5-6-9-16-31-23(25-22(4-2)28-31)17-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-26-29-30-27-24/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,26,27,29,30).
What are the key properties of 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 415.55 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).