2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

C13H18N4OS — CID 64805929

IUPAC2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCCNC(CO)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C13H18N4OS/c1-2-15-13(8-18,11-6-4-3-5-7-11)9-19-12-14-10-16-17-12/h3-7,10,15,18H,2,8-9H2,1H3,(H,14,16,17)
InChIKeyDFYUTKPNAPFPNM-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.39
Rot. Bonds7

About 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (PubChem CID 64805929) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
PubChem CID64805929
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCCNC(CO)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C13H18N4OS/c1-2-15-13(8-18,11-6-4-3-5-7-11)9-19-12-14-10-16-17-12/h3-7,10,15,18H,2,8-9H2,1H3,(H,14,16,17)
InChIKeyDFYUTKPNAPFPNM-UHFFFAOYSA-N
XLogP1.39
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The IUPAC name of 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (CID 64805929) is 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is CCNC(CO)(CSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The InChIKey is DFYUTKPNAPFPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-15-13(8-18,11-6-4-3-5-7-11)9-19-12-14-10-16-17-12/h3-7,10,15,18H,2,8-9H2,1H3,(H,14,16,17).
What are the key properties of 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol has a molecular weight of 278.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 64805929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).