N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide

C12H11N5O2S — CID 99717199

IUPACN-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCc1ncn[nH]1)Nc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C12H11N5O2S/c18-11(4-3-10-13-6-14-17-10)15-7-1-2-8-9(5-7)19-12(20)16-8/h1-2,5-6H,3-4H2,(H,15,18)(H,16,20)(H,13,14,17)
InChIKeyMMINSOXXAYDSFW-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.18
Rot. Bonds4

About N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide

N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 99717199) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID99717199
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC NameN-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCc1ncn[nH]1)Nc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C12H11N5O2S/c18-11(4-3-10-13-6-14-17-10)15-7-1-2-8-9(5-7)19-12(20)16-8/h1-2,5-6H,3-4H2,(H,15,18)(H,16,20)(H,13,14,17)
InChIKeyMMINSOXXAYDSFW-UHFFFAOYSA-N
XLogP2.18
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide 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

3-pyridin-3-yl-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
CID 164623316
3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
CID 99717112
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
3-(4-methylphenyl)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 110616374
4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110838149
6-(methylamino)-3H-1,3-benzoxazole-2-thione
CID 59864377
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
5-(methoxymethyl)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)furan-2-carboxamide
CID 99705506
N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 99717205
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1H-pyrazol-5-yl)acetamide
CID 112522925

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide (CID 99717199) is N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide is O=C(CCc1ncn[nH]1)Nc1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is MMINSOXXAYDSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c18-11(4-3-10-13-6-14-17-10)15-7-1-2-8-9(5-7)19-12(20)16-8/h1-2,5-6H,3-4H2,(H,15,18)(H,16,20)(H,13,14,17).
What are the key properties of N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide?
N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 289.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 99717199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).