tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate

C21H29N5O3S — CID 31122031

IUPACtert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29N5O3S/c1-15-6-5-7-16(14-15)18-22-23-19(30)26(18)9-8-17(27)24-10-12-25(13-11-24)20(28)29-21(2,3)4/h5-7,14H,8-13H2,1-4H3,(H,23,30)
InChIKeyPENVOEXDKLACTL-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 31122031) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate
PubChem CID31122031
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Nametert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29N5O3S/c1-15-6-5-7-16(14-15)18-22-23-19(30)26(18)9-8-17(27)24-10-12-25(13-11-24)20(28)29-21(2,3)4/h5-7,14H,8-13H2,1-4H3,(H,23,30)
InChIKeyPENVOEXDKLACTL-UHFFFAOYSA-N
XLogP3.39
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate (CID 31122031) is tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is PENVOEXDKLACTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-15-6-5-7-16(14-15)18-22-23-19(30)26(18)9-8-17(27)24-10-12-25(13-11-24)20(28)29-21(2,3)4/h5-7,14H,8-13H2,1-4H3,(H,23,30).
What are the key properties of tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 31122031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).