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

C20H30N6OS — CID 9245157

IUPACN-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCn1c(-c2ccccc2)nn(CN2CCN(CC(=O)NC(C)(C)C)CC2)c1=S
InChIInChI=1S/C20H30N6OS/c1-20(2,3)21-17(27)14-24-10-12-25(13-11-24)15-26-19(28)23(4)18(22-26)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,21,27)
InChIKeyJEGDHZVNPKCWED-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.11
Rot. Bonds5

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

N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9245157) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
PubChem CID9245157
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC NameN-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
SMILESCn1c(-c2ccccc2)nn(CN2CCN(CC(=O)NC(C)(C)C)CC2)c1=S
InChIInChI=1S/C20H30N6OS/c1-20(2,3)21-17(27)14-24-10-12-25(13-11-24)15-26-19(28)23(4)18(22-26)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,21,27)
InChIKeyJEGDHZVNPKCWED-UHFFFAOYSA-N
XLogP2.11
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.11
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

4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
CID 9282118
2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide
CID 24563540
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 169215788
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate
CID 55860335
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281173
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 27077059
[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870314
N-tert-butyl-2-[4-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245279
2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide
CID 31253027

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide (CID 9245157) is N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide is Cn1c(-c2ccccc2)nn(CN2CCN(CC(=O)NC(C)(C)C)CC2)c1=S.
What is the InChIKey of N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is JEGDHZVNPKCWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-20(2,3)21-17(27)14-24-10-12-25(13-11-24)15-26-19(28)23(4)18(22-26)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,21,27).
What are the key properties of N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 402.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9245157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).