1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

C13H20N4O2S — CID 106302759

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCCn1cnnc1CNCC(O)COCc1cccs1
InChIInChI=1S/C13H20N4O2S/c1-2-17-10-15-16-13(17)7-14-6-11(18)8-19-9-12-4-3-5-20-12/h3-5,10-11,14,18H,2,6-9H2,1H3
InChIKeyDPDSTLLOIQDJBI-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.03
Rot. Bonds9

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 106302759) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID106302759
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCCn1cnnc1CNCC(O)COCc1cccs1
InChIInChI=1S/C13H20N4O2S/c1-2-17-10-15-16-13(17)7-14-6-11(18)8-19-9-12-4-3-5-20-12/h3-5,10-11,14,18H,2,6-9H2,1H3
InChIKeyDPDSTLLOIQDJBI-UHFFFAOYSA-N
XLogP1.03
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

1-[(4-methylphenyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60632328
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 106302975
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 54903426
3-ethyl-1-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]pentan-2-ol
CID 106285514
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 106302880
1-(2,2-dimethylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61167409
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 78974816
1-[(4,5-dimethylthiophen-2-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 65243670
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 106303059
1-[(4-methyl-3-pyridinyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 114955607
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302438
1-(2-butoxyethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61171076

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 106302759) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is CCn1cnnc1CNCC(O)COCc1cccs1.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is DPDSTLLOIQDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-2-17-10-15-16-13(17)7-14-6-11(18)8-19-9-12-4-3-5-20-12/h3-5,10-11,14,18H,2,6-9H2,1H3.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 296.40 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 106302759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).