3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C9H12N6O2S — CID 43213085

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)CCSc2n[nH]c(N)n2)no1
InChIInChI=1S/C9H12N6O2S/c1-5-4-6(15-17-5)11-7(16)2-3-18-9-12-8(10)13-14-9/h4H,2-3H2,1H3,(H,11,15,16)(H3,10,12,13,14)
InChIKeyDXDSPAPEMGGJHS-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.80
Rot. Bonds5

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 43213085) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID43213085
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)CCSc2n[nH]c(N)n2)no1
InChIInChI=1S/C9H12N6O2S/c1-5-4-6(15-17-5)11-7(16)2-3-18-9-12-8(10)13-14-9/h4H,2-3H2,1H3,(H,11,15,16)(H3,10,12,13,14)
InChIKeyDXDSPAPEMGGJHS-UHFFFAOYSA-N
XLogP0.80
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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3-[3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 43213085) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)CCSc2n[nH]c(N)n2)no1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is DXDSPAPEMGGJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-5-4-6(15-17-5)11-7(16)2-3-18-9-12-8(10)13-14-9/h4H,2-3H2,1H3,(H,11,15,16)(H3,10,12,13,14).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 268.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 43213085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).