N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C19H28N4O2S — CID 86821426

IUPACN-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(COc1ccc(C(C)(C)C)cc1)NC(=O)C(C)Sc1nncn1C
InChIInChI=1S/C19H28N4O2S/c1-13(11-25-16-9-7-15(8-10-16)19(3,4)5)21-17(24)14(2)26-18-22-20-12-23(18)6/h7-10,12-14H,11H2,1-6H3,(H,21,24)
InChIKeyTXRSKZWCFAKKAQ-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.18
Rot. Bonds7

About N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 86821426) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID86821426
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(COc1ccc(C(C)(C)C)cc1)NC(=O)C(C)Sc1nncn1C
InChIInChI=1S/C19H28N4O2S/c1-13(11-25-16-9-7-15(8-10-16)19(3,4)5)21-17(24)14(2)26-18-22-20-12-23(18)6/h7-10,12-14H,11H2,1-6H3,(H,21,24)
InChIKeyTXRSKZWCFAKKAQ-UHFFFAOYSA-N
XLogP3.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977759
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625144
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 7866717
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
(2S)-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378534
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60626094
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977951
N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 86821426) is N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(COc1ccc(C(C)(C)C)cc1)NC(=O)C(C)Sc1nncn1C.
What is the InChIKey of N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is TXRSKZWCFAKKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-13(11-25-16-9-7-15(8-10-16)19(3,4)5)21-17(24)14(2)26-18-22-20-12-23(18)6/h7-10,12-14H,11H2,1-6H3,(H,21,24).
What are the key properties of N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 376.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenoxy)propan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 86821426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).