[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone

C22H22ClN5OS — CID 56584955

IUPAC[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C22H22ClN5OS/c23-18-13-16(21(29)27-11-5-2-6-12-27)14-24-20(18)30-22-25-19(15-9-10-15)28(26-22)17-7-3-1-4-8-17/h1,3-4,7-8,13-15H,2,5-6,9-12H2
InChIKeyITTQXZPNUJMWBP-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.97
Rot. Bonds5

About [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 56584955) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID56584955
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C22H22ClN5OS/c23-18-13-16(21(29)27-11-5-2-6-12-27)14-24-20(18)30-22-25-19(15-9-10-15)28(26-22)17-7-3-1-4-8-17/h1,3-4,7-8,13-15H,2,5-6,9-12H2
InChIKeyITTQXZPNUJMWBP-UHFFFAOYSA-N
XLogP4.97
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 56584955) is [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is ITTQXZPNUJMWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c23-18-13-16(21(29)27-11-5-2-6-12-27)14-24-20(18)30-22-25-19(15-9-10-15)28(26-22)17-7-3-1-4-8-17/h1,3-4,7-8,13-15H,2,5-6,9-12H2.
What are the key properties of [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 439.97 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 56584955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).