3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

C12H23N5OS — CID 55205252

IUPAC3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCCCn1c(CN)nnc1SCCC(=O)NC(C)C
InChIInChI=1S/C12H23N5OS/c1-4-6-17-10(8-13)15-16-12(17)19-7-5-11(18)14-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyWKSZXJAPVLJSLS-UHFFFAOYSA-N
MW285.42 g/mol
LogP1.15
Rot. Bonds8

About 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 55205252) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
PubChem CID55205252
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC Name3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCCCn1c(CN)nnc1SCCC(=O)NC(C)C
InChIInChI=1S/C12H23N5OS/c1-4-6-17-10(8-13)15-16-12(17)19-7-5-11(18)14-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyWKSZXJAPVLJSLS-UHFFFAOYSA-N
XLogP1.15
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63314004
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 55204676
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 63313687
3-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 55205058
N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 63313784
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 63314050
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 63314055
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 63313826
3-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 55206583
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313172
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 63313356

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (CID 55205252) is 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is CCCn1c(CN)nnc1SCCC(=O)NC(C)C.
What is the InChIKey of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is WKSZXJAPVLJSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-4-6-17-10(8-13)15-16-12(17)19-7-5-11(18)14-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18).
What are the key properties of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 285.42 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 55205252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).