4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride

C15H22ClN3 — CID 146109968

IUPAC4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride
SMILESCCCCCn1c[n+](Cc2cccc(C)c2)cn1.[Cl-]
InChIInChI=1S/C15H22N3.ClH/c1-3-4-5-9-18-13-17(12-16-18)11-15-8-6-7-14(2)10-15;/h6-8,10,12-13H,3-5,9,11H2,1-2H3;1H/q+1;/p-1
InChIKeyHFLVFLLQPZLSMC-UHFFFAOYSA-M
MW279.81 g/mol
LogP-0.28
Rot. Bonds6

About 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride

4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride (PubChem CID 146109968) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride
PubChem CID146109968
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride
SMILESCCCCCn1c[n+](Cc2cccc(C)c2)cn1.[Cl-]
InChIInChI=1S/C15H22N3.ClH/c1-3-4-5-9-18-13-17(12-16-18)11-15-8-6-7-14(2)10-15;/h6-8,10,12-13H,3-5,9,11H2,1-2H3;1H/q+1;/p-1
InChIKeyHFLVFLLQPZLSMC-UHFFFAOYSA-M
XLogP-0.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91809619
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
4-[(4-bromophenyl)methyl]-1-ethyl-1,2,4-triazol-4-ium
CID 91885862
1-benzyl-3-hexadecyl-4-methylimidazol-1-ium
CID 123734867
1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91824699
N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide
CID 574178
ethane;pentane;1,3-xylene
CID 142052962
1-(2-butylheptyl)-3-methylbenzene
CID 91430281
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride?
The IUPAC name of 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride (CID 146109968) is 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride is CCCCCn1c[n+](Cc2cccc(C)c2)cn1.[Cl-].
What is the InChIKey of 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride?
The InChIKey is HFLVFLLQPZLSMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N3.ClH/c1-3-4-5-9-18-13-17(12-16-18)11-15-8-6-7-14(2)10-15;/h6-8,10,12-13H,3-5,9,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride?
4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride has a molecular weight of 279.81 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride is sourced from PubChem (CID 146109968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).