3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide

C9H17N5O2S — CID 62883690

IUPAC3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
SMILESCCCNC(CSc1n[nH]c(=O)n1C)C(N)=O
InChIInChI=1S/C9H17N5O2S/c1-3-4-11-6(7(10)15)5-17-9-13-12-8(16)14(9)2/h6,11H,3-5H2,1-2H3,(H2,10,15)(H,12,16)
InChIKeyUIEBJZWMQJYJHP-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.95
Rot. Bonds7

About 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide

3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide (PubChem CID 62883690) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide.

Molecular Properties

Compound Name3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
PubChem CID62883690
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
SMILESCCCNC(CSc1n[nH]c(=O)n1C)C(N)=O
InChIInChI=1S/C9H17N5O2S/c1-3-4-11-6(7(10)15)5-17-9-13-12-8(16)14(9)2/h6,11H,3-5H2,1-2H3,(H2,10,15)(H,12,16)
InChIKeyUIEBJZWMQJYJHP-UHFFFAOYSA-N
XLogP-0.95
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 55128769
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634734
2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62884386
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175
4-(2,5-dioxopyrrolidin-1-yl)-2-(propylamino)butanamide
CID 63041647
ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882926

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide?
The IUPAC name of 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide (CID 62883690) is 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide.
What is the SMILES notation for 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide?
The canonical SMILES for 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide is CCCNC(CSc1n[nH]c(=O)n1C)C(N)=O.
What is the InChIKey of 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide?
The InChIKey is UIEBJZWMQJYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-3-4-11-6(7(10)15)5-17-9-13-12-8(16)14(9)2/h6,11H,3-5H2,1-2H3,(H2,10,15)(H,12,16).
What are the key properties of 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide?
3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide has a molecular weight of 259.33 g/mol, XLogP of -0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide is sourced from PubChem (CID 62883690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).