benzyl N-(1,2,4-triazol-4-yl)carbamodithioate

C10H10N4S2 — CID 133064825

IUPACbenzyl N-(1,2,4-triazol-4-yl)carbamodithioate
SMILESS=C(Nn1cnnc1)SCc1ccccc1
InChIInChI=1S/C10H10N4S2/c15-10(13-14-7-11-12-8-14)16-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,15)
InChIKeyKIUOUEMNUSBJPN-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.04
Rot. Bonds3

About benzyl N-(1,2,4-triazol-4-yl)carbamodithioate

benzyl N-(1,2,4-triazol-4-yl)carbamodithioate (PubChem CID 133064825) has the molecular formula C10H10N4S2 and a molecular weight of 250.35 g/mol. Its IUPAC name is benzyl N-(1,2,4-triazol-4-yl)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(1,2,4-triazol-4-yl)carbamodithioate
PubChem CID133064825
Molecular FormulaC10H10N4S2
Molecular Weight250.35 g/mol
Exact Mass250.03
IUPAC Namebenzyl N-(1,2,4-triazol-4-yl)carbamodithioate
SMILESS=C(Nn1cnnc1)SCc1ccccc1
InChIInChI=1S/C10H10N4S2/c15-10(13-14-7-11-12-8-14)16-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,15)
InChIKeyKIUOUEMNUSBJPN-UHFFFAOYSA-N
XLogP2.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,2,4-triazol-4-yl)carbamodithioate?
The IUPAC name of benzyl N-(1,2,4-triazol-4-yl)carbamodithioate (CID 133064825) is benzyl N-(1,2,4-triazol-4-yl)carbamodithioate.
What is the SMILES notation for benzyl N-(1,2,4-triazol-4-yl)carbamodithioate?
The canonical SMILES for benzyl N-(1,2,4-triazol-4-yl)carbamodithioate is S=C(Nn1cnnc1)SCc1ccccc1.
What is the InChIKey of benzyl N-(1,2,4-triazol-4-yl)carbamodithioate?
The InChIKey is KIUOUEMNUSBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S2/c15-10(13-14-7-11-12-8-14)16-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,15).
What are the key properties of benzyl N-(1,2,4-triazol-4-yl)carbamodithioate?
benzyl N-(1,2,4-triazol-4-yl)carbamodithioate has a molecular weight of 250.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,2,4-triazol-4-yl)carbamodithioate is sourced from PubChem (CID 133064825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).