[2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine

C26H21ClN4OS — CID 68925406

IUPAC[2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine
SMILESNCc1ccccc1Sc1ccc2nnc(-c3ccc(OCc4ccccc4)cc3Cl)n2c1
InChIInChI=1S/C26H21ClN4OS/c27-23-14-20(32-17-18-6-2-1-3-7-18)10-12-22(23)26-30-29-25-13-11-21(16-31(25)26)33-24-9-5-4-8-19(24)15-28/h1-14,16H,15,17,28H2
InChIKeyFCPKYOAIQVPVOD-UHFFFAOYSA-N
MW473.00 g/mol
LogP6.24
Rot. Bonds7

About [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine

[2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine (PubChem CID 68925406) has the molecular formula C26H21ClN4OS and a molecular weight of 473.00 g/mol. Its IUPAC name is [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine
PubChem CID68925406
Molecular FormulaC26H21ClN4OS
Molecular Weight473.00 g/mol
Exact Mass472.11
IUPAC Name[2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine
SMILESNCc1ccccc1Sc1ccc2nnc(-c3ccc(OCc4ccccc4)cc3Cl)n2c1
InChIInChI=1S/C26H21ClN4OS/c27-23-14-20(32-17-18-6-2-1-3-7-18)10-12-22(23)26-30-29-25-13-11-21(16-31(25)26)33-24-9-5-4-8-19(24)15-28/h1-14,16H,15,17,28H2
InChIKeyFCPKYOAIQVPVOD-UHFFFAOYSA-N
XLogP6.24
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine?
The IUPAC name of [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine (CID 68925406) is [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine.
What is the SMILES notation for [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine?
The canonical SMILES for [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine is NCc1ccccc1Sc1ccc2nnc(-c3ccc(OCc4ccccc4)cc3Cl)n2c1.
What is the InChIKey of [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine?
The InChIKey is FCPKYOAIQVPVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS/c27-23-14-20(32-17-18-6-2-1-3-7-18)10-12-22(23)26-30-29-25-13-11-21(16-31(25)26)33-24-9-5-4-8-19(24)15-28/h1-14,16H,15,17,28H2.
What are the key properties of [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine?
[2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine has a molecular weight of 473.00 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2-chloro-4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methanamine is sourced from PubChem (CID 68925406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).