2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide

C12H20N4O3S — CID 103877541

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide
SMILESCOCC(O)CCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H20N4O3S/c1-19-6-10(17)4-5-13-11(18)7-20-12-15-14-8-16(12)9-2-3-9/h8-10,17H,2-7H2,1H3,(H,13,18)
InChIKeyZEZHBBVRMSLNAS-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.22
Rot. Bonds9

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide (PubChem CID 103877541) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide
PubChem CID103877541
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide
SMILESCOCC(O)CCNC(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H20N4O3S/c1-19-6-10(17)4-5-13-11(18)7-20-12-15-14-8-16(12)9-2-3-9/h8-10,17H,2-7H2,1H3,(H,13,18)
InChIKeyZEZHBBVRMSLNAS-UHFFFAOYSA-N
XLogP0.22
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide (CID 103877541) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide is COCC(O)CCNC(=O)CSc1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide?
The InChIKey is ZEZHBBVRMSLNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-19-6-10(17)4-5-13-11(18)7-20-12-15-14-8-16(12)9-2-3-9/h8-10,17H,2-7H2,1H3,(H,13,18).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide has a molecular weight of 300.38 g/mol, XLogP of 0.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxy-4-methoxybutyl)acetamide is sourced from PubChem (CID 103877541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).