2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide

C19H27N5O2S — CID 9317858

IUPAC2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESC=CCn1c(-c2ccc(OC)cc2)nn(CN(C)CC(=O)NC(C)C)c1=S
InChIInChI=1S/C19H27N5O2S/c1-6-11-23-18(15-7-9-16(26-5)10-8-15)21-24(19(23)27)13-22(4)12-17(25)20-14(2)3/h6-10,14H,1,11-13H2,2-5H3,(H,20,25)
InChIKeyMDMJMAHLQYFWPM-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.69
Rot. Bonds9

About 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide

2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 9317858) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID9317858
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESC=CCn1c(-c2ccc(OC)cc2)nn(CN(C)CC(=O)NC(C)C)c1=S
InChIInChI=1S/C19H27N5O2S/c1-6-11-23-18(15-7-9-16(26-5)10-8-15)21-24(19(23)27)13-22(4)12-17(25)20-14(2)3/h6-10,14H,1,11-13H2,2-5H3,(H,20,25)
InChIKeyMDMJMAHLQYFWPM-UHFFFAOYSA-N
XLogP2.69
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317827
N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9171964
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281173
2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456132
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317572
2-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 42933821
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813708
3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile
CID 2496618
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41483562
2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317676

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide (CID 9317858) is 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide is C=CCn1c(-c2ccc(OC)cc2)nn(CN(C)CC(=O)NC(C)C)c1=S.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is MDMJMAHLQYFWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-6-11-23-18(15-7-9-16(26-5)10-8-15)21-24(19(23)27)13-22(4)12-17(25)20-14(2)3/h6-10,14H,1,11-13H2,2-5H3,(H,20,25).
What are the key properties of 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide?
2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 389.53 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9317858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).