N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide

C7H12N4OS — CID 80686448

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
SMILESCn1cnc(CCNC(=O)CS)n1
InChIInChI=1S/C7H12N4OS/c1-11-5-9-6(10-11)2-3-8-7(12)4-13/h5,13H,2-4H2,1H3,(H,8,12)
InChIKeyBFFPSCHVENHEBP-UHFFFAOYSA-N
MW200.27 g/mol
LogP-0.60
Rot. Bonds4

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide (PubChem CID 80686448) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
PubChem CID80686448
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
SMILESCn1cnc(CCNC(=O)CS)n1
InChIInChI=1S/C7H12N4OS/c1-11-5-9-6(10-11)2-3-8-7(12)4-13/h5,13H,2-4H2,1H3,(H,8,12)
InChIKeyBFFPSCHVENHEBP-UHFFFAOYSA-N
XLogP-0.60
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
2-[(2-methylpropan-2-yl)oxy]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 112605558
3-amino-3-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80682439
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
CID 80689665
2-(azetidin-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80683153
2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80680888
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 115688654

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide (CID 80686448) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide is Cn1cnc(CCNC(=O)CS)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide?
The InChIKey is BFFPSCHVENHEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-11-5-9-6(10-11)2-3-8-7(12)4-13/h5,13H,2-4H2,1H3,(H,8,12).
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide has a molecular weight of 200.27 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 80686448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).