1-(2-butylsulfanylnon-1-enyl)benzotriazole

C19H29N3S — CID 3334308

IUPAC1-(2-butylsulfanylnon-1-enyl)benzotriazole
SMILESCCCCCCCC(=Cn1nnc2ccccc21)SCCCC
InChIInChI=1S/C19H29N3S/c1-3-5-7-8-9-12-17(23-15-6-4-2)16-22-19-14-11-10-13-18(19)20-21-22/h10-11,13-14,16H,3-9,12,15H2,1-2H3
InChIKeySSMQXUQGCKBJHO-UHFFFAOYSA-N
MW331.53 g/mol
LogP6.12
Rot. Bonds11

About 1-(2-butylsulfanylnon-1-enyl)benzotriazole

1-(2-butylsulfanylnon-1-enyl)benzotriazole (PubChem CID 3334308) has the molecular formula C19H29N3S and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-(2-butylsulfanylnon-1-enyl)benzotriazole.

Molecular Properties

Compound Name1-(2-butylsulfanylnon-1-enyl)benzotriazole
PubChem CID3334308
Molecular FormulaC19H29N3S
Molecular Weight331.53 g/mol
Exact Mass331.21
IUPAC Name1-(2-butylsulfanylnon-1-enyl)benzotriazole
SMILESCCCCCCCC(=Cn1nnc2ccccc21)SCCCC
InChIInChI=1S/C19H29N3S/c1-3-5-7-8-9-12-17(23-15-6-4-2)16-22-19-14-11-10-13-18(19)20-21-22/h10-11,13-14,16H,3-9,12,15H2,1-2H3
InChIKeySSMQXUQGCKBJHO-UHFFFAOYSA-N
XLogP6.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzotriazol-1-yl)-N-dodecylmethanimine
CID 175138281
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
acetic acid;1-octylbenzotriazole
CID 175150004
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
1-(benzotriazol-1-yl)-N-hexadecylethanimine
CID 175138278
1-(1-chlorododecyl)benzotriazole
CID 4561404
N'-hexylmethanediimine;1-hydroxybenzotriazole
CID 159248094
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one
CID 3767710
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylnon-1-enyl)benzotriazole?
The IUPAC name of 1-(2-butylsulfanylnon-1-enyl)benzotriazole (CID 3334308) is 1-(2-butylsulfanylnon-1-enyl)benzotriazole.
What is the SMILES notation for 1-(2-butylsulfanylnon-1-enyl)benzotriazole?
The canonical SMILES for 1-(2-butylsulfanylnon-1-enyl)benzotriazole is CCCCCCCC(=Cn1nnc2ccccc21)SCCCC.
What is the InChIKey of 1-(2-butylsulfanylnon-1-enyl)benzotriazole?
The InChIKey is SSMQXUQGCKBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3S/c1-3-5-7-8-9-12-17(23-15-6-4-2)16-22-19-14-11-10-13-18(19)20-21-22/h10-11,13-14,16H,3-9,12,15H2,1-2H3.
What are the key properties of 1-(2-butylsulfanylnon-1-enyl)benzotriazole?
1-(2-butylsulfanylnon-1-enyl)benzotriazole has a molecular weight of 331.53 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylnon-1-enyl)benzotriazole is sourced from PubChem (CID 3334308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).