1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine

C18H30N4S2 — CID 21282367

IUPAC1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine
SMILESCCCCSC(CC)(SCCCC)C(N)n1nnc2ccccc21
InChIInChI=1S/C18H30N4S2/c1-4-7-13-23-18(6-3,24-14-8-5-2)17(19)22-16-12-10-9-11-15(16)20-21-22/h9-12,17H,4-8,13-14,19H2,1-3H3
InChIKeyVDBZGFDWGQFFDX-UHFFFAOYSA-N
MW366.60 g/mol
LogP5.06
Rot. Bonds11

About 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine

1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine (PubChem CID 21282367) has the molecular formula C18H30N4S2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine
PubChem CID21282367
Molecular FormulaC18H30N4S2
Molecular Weight366.60 g/mol
Exact Mass366.19
IUPAC Name1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine
SMILESCCCCSC(CC)(SCCCC)C(N)n1nnc2ccccc21
InChIInChI=1S/C18H30N4S2/c1-4-7-13-23-18(6-3,24-14-8-5-2)17(19)22-16-12-10-9-11-15(16)20-21-22/h9-12,17H,4-8,13-14,19H2,1-3H3
InChIKeyVDBZGFDWGQFFDX-UHFFFAOYSA-N
XLogP5.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
CID 67608822
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-tridecylbenzotriazole
CID 21059042
1-(butylselanylmethyl)benzotriazole
CID 10635572
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
silver 1-octylbenzotriazole
CID 19818350
2-(benzotriazol-1-yl)-N-tert-butylpentan-1-amine
CID 83044953
[benzotriazol-1-yl(phenyl)methyl]-tributylstannane
CID 3746336

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine?
The IUPAC name of 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine (CID 21282367) is 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine?
The canonical SMILES for 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine is CCCCSC(CC)(SCCCC)C(N)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine?
The InChIKey is VDBZGFDWGQFFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S2/c1-4-7-13-23-18(6-3,24-14-8-5-2)17(19)22-16-12-10-9-11-15(16)20-21-22/h9-12,17H,4-8,13-14,19H2,1-3H3.
What are the key properties of 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine?
1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine has a molecular weight of 366.60 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-2,2-bis(butylsulfanyl)butan-1-amine is sourced from PubChem (CID 21282367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).