3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol

C14H13FN4OS — CID 79700234

IUPAC3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C14H13FN4OS/c15-12-7-10(2-1-5-20)6-11(8-12)9-21-14-16-17-18-19(14)13-3-4-13/h6-8,13,20H,3-5,9H2
InChIKeyWFULHUQUOIBUOM-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.78
Rot. Bonds4

About 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol

3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79700234) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79700234
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C14H13FN4OS/c15-12-7-10(2-1-5-20)6-11(8-12)9-21-14-16-17-18-19(14)13-3-4-13/h6-8,13,20H,3-5,9H2
InChIKeyWFULHUQUOIBUOM-UHFFFAOYSA-N
XLogP1.78
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(cyclopentylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 79709998
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
CID 43382263
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
3-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 79710131
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 43231278
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidine-3-carboxamide
CID 79698373
3-[3-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 79710520
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345079

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 79700234) is 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)cc(CSc2nnnn2C2CC2)c1.
What is the InChIKey of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is WFULHUQUOIBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c15-12-7-10(2-1-5-20)6-11(8-12)9-21-14-16-17-18-19(14)13-3-4-13/h6-8,13,20H,3-5,9H2.
What are the key properties of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 304.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79700234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).