1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole

C19H23N9O — CID 138378359

IUPAC1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole
SMILESCCCCCc1nc(COc2ccc(-n3cnnn3)cc2)n(-c2cnn(C)c2)n1
InChIInChI=1S/C19H23N9O/c1-3-4-5-6-18-22-19(28(23-18)16-11-21-26(2)12-16)13-29-17-9-7-15(8-10-17)27-14-20-24-25-27/h7-12,14H,3-6,13H2,1-2H3
InChIKeyKMDCWQAOMWYOFK-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.29
Rot. Bonds9

About 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole

1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole (PubChem CID 138378359) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole.

Molecular Properties

Compound Name1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole
PubChem CID138378359
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole
SMILESCCCCCc1nc(COc2ccc(-n3cnnn3)cc2)n(-c2cnn(C)c2)n1
InChIInChI=1S/C19H23N9O/c1-3-4-5-6-18-22-19(28(23-18)16-11-21-26(2)12-16)13-29-17-9-7-15(8-10-17)27-14-20-24-25-27/h7-12,14H,3-6,13H2,1-2H3
InChIKeyKMDCWQAOMWYOFK-UHFFFAOYSA-N
XLogP2.29
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25025906
1-(4-ethoxyphenyl)-3-pentyl-1,2,4-triazole
CID 91159572
(3R)-1-(1-methylpyrazol-4-yl)-3-[4-(tetrazol-1-yl)phenoxy]piperidin-2-one
CID 125130683
3-[(2,6-dichlorophenyl)methyl]-5-(ethoxymethyl)-1-(1-methylpyrazol-4-yl)-1,2,4-triazole
CID 138387779
2-[[4-(tetrazol-1-yl)phenoxy]methyl]pyridine
CID 16764721
4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine;hydrochloride
CID 68984463
N-[(E)-(4-butoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998138
2-[4-(tetrazol-1-yl)phenoxy]acetonitrile
CID 8566130
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
CID 101498920
N-[(1-propylimidazol-2-yl)methyl]-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 122567228
5-(4-chlorophenyl)-2-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-oxazole
CID 17398436
4-hexyl-1-(4-methoxyphenyl)pyrazole
CID 122206793

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole?
The IUPAC name of 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole (CID 138378359) is 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole.
What is the SMILES notation for 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole?
The canonical SMILES for 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole is CCCCCc1nc(COc2ccc(-n3cnnn3)cc2)n(-c2cnn(C)c2)n1.
What is the InChIKey of 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole?
The InChIKey is KMDCWQAOMWYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O/c1-3-4-5-6-18-22-19(28(23-18)16-11-21-26(2)12-16)13-29-17-9-7-15(8-10-17)27-14-20-24-25-27/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole?
1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole has a molecular weight of 393.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1-methylpyrazol-4-yl)-5-pentyl-1,2,4-triazol-3-yl]methoxy]phenyl]tetrazole is sourced from PubChem (CID 138378359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).