6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine

C24H25N5S — CID 16617674

IUPAC6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
SMILESc1ccc2c(c1)nc(CSc1nnc(N3CCCCC3)n1C1CC1)c1ccccc12
InChIInChI=1S/C24H25N5S/c1-6-14-28(15-7-1)23-26-27-24(29(23)17-12-13-17)30-16-22-20-10-3-2-8-18(20)19-9-4-5-11-21(19)25-22/h2-5,8-11,17H,1,6-7,12-16H2
InChIKeyVYIJJVKQYNECOZ-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.60
Rot. Bonds5

About 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine

6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine (PubChem CID 16617674) has the molecular formula C24H25N5S and a molecular weight of 415.57 g/mol. Its IUPAC name is 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine.

Molecular Properties

Compound Name6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
PubChem CID16617674
Molecular FormulaC24H25N5S
Molecular Weight415.57 g/mol
Exact Mass415.18
IUPAC Name6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
SMILESc1ccc2c(c1)nc(CSc1nnc(N3CCCCC3)n1C1CC1)c1ccccc12
InChIInChI=1S/C24H25N5S/c1-6-14-28(15-7-1)23-26-27-24(29(23)17-12-13-17)30-16-22-20-10-3-2-8-18(20)19-9-4-5-11-21(19)25-22/h2-5,8-11,17H,1,6-7,12-16H2
InChIKeyVYIJJVKQYNECOZ-UHFFFAOYSA-N
XLogP5.60
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
The IUPAC name of 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine (CID 16617674) is 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine.
What is the SMILES notation for 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
The canonical SMILES for 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine is c1ccc2c(c1)nc(CSc1nnc(N3CCCCC3)n1C1CC1)c1ccccc12.
What is the InChIKey of 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
The InChIKey is VYIJJVKQYNECOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5S/c1-6-14-28(15-7-1)23-26-27-24(29(23)17-12-13-17)30-16-22-20-10-3-2-8-18(20)19-9-4-5-11-21(19)25-22/h2-5,8-11,17H,1,6-7,12-16H2.
What are the key properties of 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine has a molecular weight of 415.57 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine is sourced from PubChem (CID 16617674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).