[2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol

C14H29N5O2S — CID 170062164

IUPAC[2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol
SMILESCC(C)NCCc1cnnn1CCOCCOCCNCS
InChIInChI=1S/C14H29N5O2S/c1-13(2)16-4-3-14-11-17-18-19(14)6-8-21-10-9-20-7-5-15-12-22/h11,13,15-16,22H,3-10,12H2,1-2H3
InChIKeyYEJWRMRYLPXICG-UHFFFAOYSA-N
MW331.49 g/mol
LogP0.33
Rot. Bonds14

About [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol

[2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol (PubChem CID 170062164) has the molecular formula C14H29N5O2S and a molecular weight of 331.49 g/mol. Its IUPAC name is [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol.

Molecular Properties

Compound Name[2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol
PubChem CID170062164
Molecular FormulaC14H29N5O2S
Molecular Weight331.49 g/mol
Exact Mass331.20
IUPAC Name[2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol
SMILESCC(C)NCCc1cnnn1CCOCCOCCNCS
InChIInChI=1S/C14H29N5O2S/c1-13(2)16-4-3-14-11-17-18-19(14)6-8-21-10-9-20-7-5-15-12-22/h11,13,15-16,22H,3-10,12H2,1-2H3
InChIKeyYEJWRMRYLPXICG-UHFFFAOYSA-N
XLogP0.33
TPSA73.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol?
The IUPAC name of [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol (CID 170062164) is [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol.
What is the SMILES notation for [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol?
The canonical SMILES for [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol is CC(C)NCCc1cnnn1CCOCCOCCNCS.
What is the InChIKey of [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol?
The InChIKey is YEJWRMRYLPXICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O2S/c1-13(2)16-4-3-14-11-17-18-19(14)6-8-21-10-9-20-7-5-15-12-22/h11,13,15-16,22H,3-10,12H2,1-2H3.
What are the key properties of [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol?
[2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol has a molecular weight of 331.49 g/mol, XLogP of 0.33, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[5-[2-(propan-2-ylamino)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]methanethiol is sourced from PubChem (CID 170062164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).