2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

C12H13N5O3S — CID 4027510

IUPAC2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC
InChIInChI=1S/C12H13N5O3S/c1-19-9-5-3-4-8(10(9)20-2)11(18)15-12(21)16-17-6-13-14-7-17/h3-7H,1-2H3,(H2,15,16,18,21)
InChIKeyOHUDAHFXGSOARR-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.55
Rot. Bonds4

About 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (PubChem CID 4027510) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
PubChem CID4027510
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC
InChIInChI=1S/C12H13N5O3S/c1-19-9-5-3-4-8(10(9)20-2)11(18)15-12(21)16-17-6-13-14-7-17/h3-7H,1-2H3,(H2,15,16,18,21)
InChIKeyOHUDAHFXGSOARR-UHFFFAOYSA-N
XLogP0.55
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 748724
3-methoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814685
4-(2,3-dimethoxybenzoyl)-4H-1,2,4-triazol-3-amine
CID 2226284
3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
CID 5228490
Stk182061
CID 912328
3-(allyloxy)-N-4H-1,2,4-triazol-3-ylbenzamide
CID 2995099
3,4-dimethoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 4300538
3-isopropoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 6458685
2,4,5-trimethoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 912398
3-methoxy-4-methyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30865163
2-ethoxy-N-(1H-1,2,4-triazol-3-yl)benzamide
CID 891427
(2-methoxyphenyl)-N-(1,2,4-triazolylmethyl)carboxamide
CID 827241

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The IUPAC name of 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (CID 4027510) is 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The canonical SMILES for 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The InChIKey is OHUDAHFXGSOARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-19-9-5-3-4-8(10(9)20-2)11(18)15-12(21)16-17-6-13-14-7-17/h3-7H,1-2H3,(H2,15,16,18,21).
What are the key properties of 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide has a molecular weight of 307.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is sourced from PubChem (CID 4027510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).