3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol

C12H21N3S — CID 130281387

IUPAC3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol
SMILESC=CCCCCCn1nncc1CCCS
InChIInChI=1S/C12H21N3S/c1-2-3-4-5-6-9-15-12(8-7-10-16)11-13-14-15/h2,11,16H,1,3-10H2
InChIKeyCOCNLAKLMALOHU-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.89
Rot. Bonds9

About 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol

3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol (PubChem CID 130281387) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol
PubChem CID130281387
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol
SMILESC=CCCCCCn1nncc1CCCS
InChIInChI=1S/C12H21N3S/c1-2-3-4-5-6-9-15-12(8-7-10-16)11-13-14-15/h2,11,16H,1,3-10H2
InChIKeyCOCNLAKLMALOHU-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
CID 130380781
4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol
CID 139426893
1-(9-methyldecyl)-5-(4-methylpentyl)triazole
CID 121260609
1-(7-methyloctyl)-5-(4-methylpentyl)triazole
CID 59827225
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
5-(3-methylbutyl)-1-(8-methylnonyl)triazole
CID 59827215
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole
CID 126566664
3-(3-propyltriazol-4-yl)propan-1-ol
CID 114690518
5-(5-butyltriazol-1-yl)-2-ethylpentanal
CID 87815011
1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
CID 159044207
N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine
CID 115897970

Frequently Asked Questions

What is the IUPAC name of 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol?
The IUPAC name of 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol (CID 130281387) is 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol.
What is the SMILES notation for 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol?
The canonical SMILES for 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol is C=CCCCCCn1nncc1CCCS.
What is the InChIKey of 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol?
The InChIKey is COCNLAKLMALOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-2-3-4-5-6-9-15-12(8-7-10-16)11-13-14-15/h2,11,16H,1,3-10H2.
What are the key properties of 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol?
3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol has a molecular weight of 239.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hept-6-enyltriazol-4-yl)propane-1-thiol is sourced from PubChem (CID 130281387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).