3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C25H24N6OS — CID 135348155

IUPAC3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Sc3ccc(C4CC4)cn3)c2)n1
InChIInChI=1S/C25H24N6OS/c1-16(2)31-15-27-30-24(31)21-7-4-8-22(28-21)29-25(32)18-5-3-6-20(13-18)33-23-12-11-19(14-26-23)17-9-10-17/h3-8,11-17H,9-10H2,1-2H3,(H,28,29,32)
InChIKeyQDZDXNITMNANJN-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.60
Rot. Bonds7

About 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 135348155) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID135348155
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Sc3ccc(C4CC4)cn3)c2)n1
InChIInChI=1S/C25H24N6OS/c1-16(2)31-15-27-30-24(31)21-7-4-8-22(28-21)29-25(32)18-5-3-6-20(13-18)33-23-12-11-19(14-26-23)17-9-10-17/h3-8,11-17H,9-10H2,1-2H3,(H,28,29,32)
InChIKeyQDZDXNITMNANJN-UHFFFAOYSA-N
XLogP5.60
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 135348155) is 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Sc3ccc(C4CC4)cn3)c2)n1.
What is the InChIKey of 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is QDZDXNITMNANJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-16(2)31-15-27-30-24(31)21-7-4-8-22(28-21)29-25(32)18-5-3-6-20(13-18)33-23-12-11-19(14-26-23)17-9-10-17/h3-8,11-17H,9-10H2,1-2H3,(H,28,29,32).
What are the key properties of 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 456.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135348155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).