3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione

C13H16N6S — CID 14448175

IUPAC3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(Cn2nnc3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H16N6S/c1-2-3-8-18-12(15-16-13(18)20)9-19-11-7-5-4-6-10(11)14-17-19/h4-7H,2-3,8-9H2,1H3,(H,16,20)
InChIKeyMXRRCHCPDZMKBU-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.53
Rot. Bonds5

About 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione

3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 14448175) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
PubChem CID14448175
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(Cn2nnc3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H16N6S/c1-2-3-8-18-12(15-16-13(18)20)9-19-11-7-5-4-6-10(11)14-17-19/h4-7H,2-3,8-9H2,1H3,(H,16,20)
InChIKeyMXRRCHCPDZMKBU-UHFFFAOYSA-N
XLogP2.53
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 14448176
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 57343408
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
acetic acid;1-octylbenzotriazole
CID 175150004
1-(butylselanylmethyl)benzotriazole
CID 10635572
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 24740292
1-(benzotriazol-1-yl)undecan-2-one
CID 3783486
1-[(1-butyl-4-tert-butylpyrrol-2-yl)methyl]benzotriazole
CID 3262505
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
CID 24740293

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione (CID 14448175) is 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione is CCCCn1c(Cn2nnc3ccccc32)n[nH]c1=S.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MXRRCHCPDZMKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-2-3-8-18-12(15-16-13(18)20)9-19-11-7-5-4-6-10(11)14-17-19/h4-7H,2-3,8-9H2,1H3,(H,16,20).
What are the key properties of 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione?
3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 288.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14448175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).