4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide

C20H27N5O2S — CID 56576469

IUPAC4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C20H27N5O2S/c1-12(22-18(27)13-5-7-14(8-6-13)20(2,3)4)17(26)21-11-16-23-24-19(28)25(16)15-9-10-15/h5-8,12,15H,9-11H2,1-4H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyINGKKOKJQPSERM-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.01
Rot. Bonds6

About 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 56576469) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID56576469
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C20H27N5O2S/c1-12(22-18(27)13-5-7-14(8-6-13)20(2,3)4)17(26)21-11-16-23-24-19(28)25(16)15-9-10-15/h5-8,12,15H,9-11H2,1-4H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyINGKKOKJQPSERM-UHFFFAOYSA-N
XLogP3.01
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide (CID 56576469) is 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is INGKKOKJQPSERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-12(22-18(27)13-5-7-14(8-6-13)20(2,3)4)17(26)21-11-16-23-24-19(28)25(16)15-9-10-15/h5-8,12,15H,9-11H2,1-4H3,(H,21,26)(H,22,27)(H,24,28).
What are the key properties of 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 401.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 56576469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).