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

C7H14N4OS — CID 43166327

IUPAC1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCCNCC(O)CSc1ncn[nH]1
InChIInChI=1S/C7H14N4OS/c1-2-8-3-6(12)4-13-7-9-5-10-11-7/h5-6,8,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyKKRVNJSSXOFWIC-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.13
Rot. Bonds6

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

1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 43166327) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID43166327
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCCNCC(O)CSc1ncn[nH]1
InChIInChI=1S/C7H14N4OS/c1-2-8-3-6(12)4-13-7-9-5-10-11-7/h5-6,8,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyKKRVNJSSXOFWIC-UHFFFAOYSA-N
XLogP-0.13
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 43166327) is 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is CCNCC(O)CSc1ncn[nH]1.
What is the InChIKey of 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is KKRVNJSSXOFWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-2-8-3-6(12)4-13-7-9-5-10-11-7/h5-6,8,12H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol has a molecular weight of 202.28 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 43166327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).