3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

C19H26N4OS — CID 31040236

IUPAC3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)(C)c1ccc(CSc2nnc(C3CC3)n2CCC(N)=O)cc1
InChIInChI=1S/C19H26N4OS/c1-19(2,3)15-8-4-13(5-9-15)12-25-18-22-21-17(14-6-7-14)23(18)11-10-16(20)24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H2,20,24)
InChIKeyAVDHMJUJTSQTKY-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.62
Rot. Bonds7

About 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 31040236) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
PubChem CID31040236
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)(C)c1ccc(CSc2nnc(C3CC3)n2CCC(N)=O)cc1
InChIInChI=1S/C19H26N4OS/c1-19(2,3)15-8-4-13(5-9-15)12-25-18-22-21-17(14-6-7-14)23(18)11-10-16(20)24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H2,20,24)
InChIKeyAVDHMJUJTSQTKY-UHFFFAOYSA-N
XLogP3.62
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78811975
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397
3-[3-cyclopropyl-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31039566
3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31039064
3-[3-cyclopropyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46510944
3-[3-cyclopropyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041207
3-[3-cyclopropyl-5-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649405
3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 31040173
3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 47068580
3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528202
3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 24649406

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (CID 31040236) is 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is CC(C)(C)c1ccc(CSc2nnc(C3CC3)n2CCC(N)=O)cc1.
What is the InChIKey of 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is AVDHMJUJTSQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-19(2,3)15-8-4-13(5-9-15)12-25-18-22-21-17(14-6-7-14)23(18)11-10-16(20)24/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H2,20,24).
What are the key properties of 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 358.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 31040236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).