4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine

C18H21N5OS — CID 164632156

IUPAC4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine
SMILESC[C@@H](c1nc(Cc2cccs2)nn1-c1cccnc1)N1CCOCC1
InChIInChI=1S/C18H21N5OS/c1-14(22-7-9-24-10-8-22)18-20-17(12-16-5-3-11-25-16)21-23(18)15-4-2-6-19-13-15/h2-6,11,13-14H,7-10,12H2,1H3/t14-/m0/s1
InChIKeyQEJRMNKBTCOIGC-AWEZNQCLSA-N
MW355.47 g/mol
LogP2.71
Rot. Bonds5

About 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine

4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine (PubChem CID 164632156) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine
PubChem CID164632156
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine
SMILESC[C@@H](c1nc(Cc2cccs2)nn1-c1cccnc1)N1CCOCC1
InChIInChI=1S/C18H21N5OS/c1-14(22-7-9-24-10-8-22)18-20-17(12-16-5-3-11-25-16)21-23(18)15-4-2-6-19-13-15/h2-6,11,13-14H,7-10,12H2,1H3/t14-/m0/s1
InChIKeyQEJRMNKBTCOIGC-AWEZNQCLSA-N
XLogP2.71
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The IUPAC name of 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine (CID 164632156) is 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine.
What is the SMILES notation for 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The canonical SMILES for 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine is C[C@@H](c1nc(Cc2cccs2)nn1-c1cccnc1)N1CCOCC1.
What is the InChIKey of 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
The InChIKey is QEJRMNKBTCOIGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-14(22-7-9-24-10-8-22)18-20-17(12-16-5-3-11-25-16)21-23(18)15-4-2-6-19-13-15/h2-6,11,13-14H,7-10,12H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine?
4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine has a molecular weight of 355.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine is sourced from PubChem (CID 164632156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).