(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine

C21H28N4OS — CID 26334682

IUPAC(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine
SMILESC=CCn1c(CN(C)C/C=C/c2ccccc2)nnc1SC[C@H]1CCCO1
InChIInChI=1S/C21H28N4OS/c1-3-13-25-20(22-23-21(25)27-17-19-12-8-15-26-19)16-24(2)14-7-11-18-9-5-4-6-10-18/h3-7,9-11,19H,1,8,12-17H2,2H3/b11-7+/t19-/m1/s1
InChIKeySRFZCZGEKSESHW-BQHJZSHBSA-N
MW384.55 g/mol
LogP3.88
Rot. Bonds10

About (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine

(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine (PubChem CID 26334682) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine
PubChem CID26334682
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine
SMILESC=CCn1c(CN(C)C/C=C/c2ccccc2)nnc1SC[C@H]1CCCO1
InChIInChI=1S/C21H28N4OS/c1-3-13-25-20(22-23-21(25)27-17-19-12-8-15-26-19)16-24(2)14-7-11-18-9-5-4-6-10-18/h3-7,9-11,19H,1,8,12-17H2,2H3/b11-7+/t19-/m1/s1
InChIKeySRFZCZGEKSESHW-BQHJZSHBSA-N
XLogP3.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine with MolForge

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Related Compounds

N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
CID 42501714
1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
CID 45211520
(E)-3-(furan-2-yl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
CID 42320299
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
(E)-N-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-N-[(E)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 7323694
4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
CID 126426357
N-methyl-1-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45214684
(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 26322110
2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methylsulfanyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6001035
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26350144
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine (CID 26334682) is (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine is C=CCn1c(CN(C)C/C=C/c2ccccc2)nnc1SC[C@H]1CCCO1.
What is the InChIKey of (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine?
The InChIKey is SRFZCZGEKSESHW-BQHJZSHBSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-3-13-25-20(22-23-21(25)27-17-19-12-8-15-26-19)16-24(2)14-7-11-18-9-5-4-6-10-18/h3-7,9-11,19H,1,8,12-17H2,2H3/b11-7+/t19-/m1/s1.
What are the key properties of (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine?
(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine has a molecular weight of 384.55 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 26334682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).