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

C12H23N5OS — CID 63313484

IUPAC2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C12H23N5OS/c1-4-5-6-14-11(18)8-19-12-16-15-10(7-13)17(12)9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyHOGKLRWVBUZSON-UHFFFAOYSA-N
MW285.42 g/mol
LogP1.33
Rot. Bonds8

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

2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide (PubChem CID 63313484) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
PubChem CID63313484
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C12H23N5OS/c1-4-5-6-14-11(18)8-19-12-16-15-10(7-13)17(12)9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyHOGKLRWVBUZSON-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Cyclopropyl-2-(4-ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451308
N-methyl-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451343
N-Cyclopentyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451346
N-Cyclohexyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451347
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2404227
2-[(5-butyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-cyclohexylacetamide
CID 2988768
N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4650449
N-cyclohexyl-2-{[5-methyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6466121
N-cyclopropyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468991
N-cycloheptyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469650
2-(4-Ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 655295
N-tert-butyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 848422

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide (CID 63313484) is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide is CCCCNC(=O)CSc1nnc(CN)n1C(C)C.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The InChIKey is HOGKLRWVBUZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-4-5-6-14-11(18)8-19-12-16-15-10(7-13)17(12)9(2)3/h9H,4-8,13H2,1-3H3,(H,14,18).
What are the key properties of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide has a molecular weight of 285.42 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide is sourced from PubChem (CID 63313484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).