3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C8H13N5O2S — CID 60982198

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESNC(=O)CSCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H13N5O2S/c9-6(14)4-16-2-1-8(15)10-3-7-11-5-12-13-7/h5H,1-4H2,(H2,9,14)(H,10,15)(H,11,12,13)
InChIKeyCGLGCUNWCBIXHH-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.97
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 60982198) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID60982198
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESNC(=O)CSCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H13N5O2S/c9-6(14)4-16-2-1-8(15)10-3-7-11-5-12-13-7/h5H,1-4H2,(H2,9,14)(H,10,15)(H,11,12,13)
InChIKeyCGLGCUNWCBIXHH-UHFFFAOYSA-N
XLogP-0.97
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methylthio)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 91790249
3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidoylurea
CID 137629575
N-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]-3-sulfanylpropanamide
CID 177681558
2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 55029175
2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 58326774
N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60981847
N-[2-sulfanyl-4-(1H-1,2,4-triazol-5-yl)butyl]acetamide
CID 88505126
2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883538
2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54884624
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885144
3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54885192
2-(propylsulfonylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54885238

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 60982198) is 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is NC(=O)CSCCC(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is CGLGCUNWCBIXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c9-6(14)4-16-2-1-8(15)10-3-7-11-5-12-13-7/h5H,1-4H2,(H2,9,14)(H,10,15)(H,11,12,13).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 243.29 g/mol, XLogP of -0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 60982198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).