N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide

C18H27N5O2S — CID 9281173

IUPACN-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
SMILESCOc1ccc(-c2nn(CN(C)CC(=O)NC(C)(C)C)c(=S)n2C)cc1
InChIInChI=1S/C18H27N5O2S/c1-18(2,3)19-15(24)11-21(4)12-23-17(26)22(5)16(20-23)13-7-9-14(25-6)10-8-13/h7-10H,11-12H2,1-6H3,(H,19,24)
InChIKeyLVLXYKMRSRDEFC-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.43
Rot. Bonds6

About N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide

N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide (PubChem CID 9281173) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
PubChem CID9281173
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC NameN-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
SMILESCOc1ccc(-c2nn(CN(C)CC(=O)NC(C)(C)C)c(=S)n2C)cc1
InChIInChI=1S/C18H27N5O2S/c1-18(2,3)19-15(24)11-21(4)12-23-17(26)22(5)16(20-23)13-7-9-14(25-6)10-8-13/h7-10H,11-12H2,1-6H3,(H,19,24)
InChIKeyLVLXYKMRSRDEFC-UHFFFAOYSA-N
XLogP2.43
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18084699
2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317858
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9280139
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9280916
5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
CID 55434605
N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 17477720
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 55860945
N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245157
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 24650861
N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
CID 9282118

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide (CID 9281173) is N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide is COc1ccc(-c2nn(CN(C)CC(=O)NC(C)(C)C)c(=S)n2C)cc1.
What is the InChIKey of N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The InChIKey is LVLXYKMRSRDEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-18(2,3)19-15(24)11-21(4)12-23-17(26)22(5)16(20-23)13-7-9-14(25-6)10-8-13/h7-10H,11-12H2,1-6H3,(H,19,24).
What are the key properties of N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide has a molecular weight of 377.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 9281173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).