2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole

C16H20FN7 — CID 72865811

IUPAC2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole
SMILESCCCCn1ncnc1CCCn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN7/c1-2-3-10-23-15(18-12-19-23)5-4-11-24-21-16(20-22-24)13-6-8-14(17)9-7-13/h6-9,12H,2-5,10-11H2,1H3
InChIKeyHBVNPXOOMGXFGH-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.50
Rot. Bonds8

About 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole

2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole (PubChem CID 72865811) has the molecular formula C16H20FN7 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole.

Molecular Properties

Compound Name2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole
PubChem CID72865811
Molecular FormulaC16H20FN7
Molecular Weight329.38 g/mol
Exact Mass329.18
IUPAC Name2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole
SMILESCCCCn1ncnc1CCCn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20FN7/c1-2-3-10-23-15(18-12-19-23)5-4-11-24-21-16(20-22-24)13-6-8-14(17)9-7-13/h6-9,12H,2-5,10-11H2,1H3
InChIKeyHBVNPXOOMGXFGH-UHFFFAOYSA-N
XLogP2.50
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole
CID 72937444
4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-4-[5-(4-fluorophenyl)tetrazol-2-yl]butan-1-one
CID 133125539
5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole
CID 173339774
N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine
CID 72860138
1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one
CID 3859599
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195
2-[2-(3-bromophenoxy)ethyl]-5-(4-fluorophenyl)tetrazole
CID 7465856
4-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[1-(2-methylpyrazol-3-yl)propyl]butanamide
CID 135095450
[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
CID 102108808
4-(2-propyltetrazol-5-yl)benzaldehyde
CID 146422651

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole?
The IUPAC name of 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole (CID 72865811) is 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole.
What is the SMILES notation for 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole?
The canonical SMILES for 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole is CCCCn1ncnc1CCCn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole?
The InChIKey is HBVNPXOOMGXFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7/c1-2-3-10-23-15(18-12-19-23)5-4-11-24-21-16(20-22-24)13-6-8-14(17)9-7-13/h6-9,12H,2-5,10-11H2,1H3.
What are the key properties of 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole?
2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole has a molecular weight of 329.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole is sourced from PubChem (CID 72865811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).