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

C13H22N4OS — CID 47138457

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nncn1C1CC1)C(C)C
InChIInChI=1S/C13H22N4OS/c1-9(2)17(10(3)4)12(18)7-19-13-15-14-8-16(13)11-5-6-11/h8-11H,5-7H2,1-4H3
InChIKeyDISADHHMULNSIZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.35
Rot. Bonds6

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

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 47138457) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID47138457
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nncn1C1CC1)C(C)C
InChIInChI=1S/C13H22N4OS/c1-9(2)17(10(3)4)12(18)7-19-13-15-14-8-16(13)11-5-6-11/h8-11H,5-7H2,1-4H3
InChIKeyDISADHHMULNSIZ-UHFFFAOYSA-N
XLogP2.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 47138457) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nncn1C1CC1)C(C)C.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is DISADHHMULNSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-9(2)17(10(3)4)12(18)7-19-13-15-14-8-16(13)11-5-6-11/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 282.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 47138457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).