N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide

C12H20N4OS — CID 86790034

IUPACN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)NCc1nnc(C)n1C1CC1
InChIInChI=1S/C12H20N4OS/c1-4-10(18-3)12(17)13-7-11-15-14-8(2)16(11)9-5-6-9/h9-10H,4-7H2,1-3H3,(H,13,17)
InChIKeyFXETUGXHVXUABT-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.68
Rot. Bonds6

About N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide

N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide (PubChem CID 86790034) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide
PubChem CID86790034
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)NCc1nnc(C)n1C1CC1
InChIInChI=1S/C12H20N4OS/c1-4-10(18-3)12(17)13-7-11-15-14-8(2)16(11)9-5-6-9/h9-10H,4-7H2,1-3H3,(H,13,17)
InChIKeyFXETUGXHVXUABT-UHFFFAOYSA-N
XLogP1.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1451308
CID 1451308
CID 1451150
CID 1451150
CID 1451306
CID 1451306
CID 6465620
CID 6465620
CID 6466218
CID 6466218
CID 6469953
CID 6469953
CID 6470686
CID 6470686
CID 9379022
CID 9379022
CID 17518861
CID 17518861
CID 91766881
CID 91766881
CID 177681333
CID 177681333
CID 91790249
CID 91790249

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide?
The IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide (CID 86790034) is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide?
The canonical SMILES for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide is CCC(SC)C(=O)NCc1nnc(C)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide?
The InChIKey is FXETUGXHVXUABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-4-10(18-3)12(17)13-7-11-15-14-8(2)16(11)9-5-6-9/h9-10H,4-7H2,1-3H3,(H,13,17).
What are the key properties of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide?
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide has a molecular weight of 268.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbutanamide is sourced from PubChem (CID 86790034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).