2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

C20H30N4O2S — CID 46811356

IUPAC2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SC(C)C(=O)NC(C)C
InChIInChI=1S/C20H30N4O2S/c1-14(2)11-12-24-18(13-26-17-9-7-6-8-10-17)22-23-20(24)27-16(5)19(25)21-15(3)4/h6-10,14-16H,11-13H2,1-5H3,(H,21,25)
InChIKeySSTIDUSKENHYEI-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.91
Rot. Bonds10

About 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 46811356) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
PubChem CID46811356
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SC(C)C(=O)NC(C)C
InChIInChI=1S/C20H30N4O2S/c1-14(2)11-12-24-18(13-26-17-9-7-6-8-10-17)22-23-20(24)27-16(5)19(25)21-15(3)4/h6-10,14-16H,11-13H2,1-5H3,(H,21,25)
InChIKeySSTIDUSKENHYEI-UHFFFAOYSA-N
XLogP3.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 55322797
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42988347
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046742
N-cycloheptyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30390650
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
(2S)-N-benzyl-2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1151406
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487036
3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
CID 55448559
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7119987
(2R)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6969982
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (CID 46811356) is 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is CC(C)CCn1c(COc2ccccc2)nnc1SC(C)C(=O)NC(C)C.
What is the InChIKey of 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is SSTIDUSKENHYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-14(2)11-12-24-18(13-26-17-9-7-6-8-10-17)22-23-20(24)27-16(5)19(25)21-15(3)4/h6-10,14-16H,11-13H2,1-5H3,(H,21,25).
What are the key properties of 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 390.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 46811356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).