1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol

C17H24N4O3S — CID 42896230

IUPAC1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
SMILESCCn1c(SCC(O)COc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C17H24N4O3S/c1-2-21-16(20-8-10-23-11-9-20)18-19-17(21)25-13-14(22)12-24-15-6-4-3-5-7-15/h3-7,14,22H,2,8-13H2,1H3
InChIKeyRTPJQXJWKSFSMV-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.67
Rot. Bonds8

About 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol

1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol (PubChem CID 42896230) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
PubChem CID42896230
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
SMILESCCn1c(SCC(O)COc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C17H24N4O3S/c1-2-21-16(20-8-10-23-11-9-20)18-19-17(21)25-13-14(22)12-24-15-6-4-3-5-7-15/h3-7,14,22H,2,8-13H2,1H3
InChIKeyRTPJQXJWKSFSMV-UHFFFAOYSA-N
XLogP1.67
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol (CID 42896230) is 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol is CCn1c(SCC(O)COc2ccccc2)nnc1N1CCOCC1.
What is the InChIKey of 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The InChIKey is RTPJQXJWKSFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-2-21-16(20-8-10-23-11-9-20)18-19-17(21)25-13-14(22)12-24-15-6-4-3-5-7-15/h3-7,14,22H,2,8-13H2,1H3.
What are the key properties of 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol has a molecular weight of 364.47 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 42896230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).