1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole

C16H18N8S2 — CID 618575

IUPAC1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
SMILESC=CCn1nnnc1SCc1cccc(CSc2nnnn2CC=C)c1
InChIInChI=1S/C16H18N8S2/c1-3-8-23-15(17-19-21-23)25-11-13-6-5-7-14(10-13)12-26-16-18-20-22-24(16)9-4-2/h3-7,10H,1-2,8-9,11-12H2
InChIKeyAAEIPOWMHTXQGT-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.62
Rot. Bonds10

About 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole

1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole (PubChem CID 618575) has the molecular formula C16H18N8S2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
PubChem CID618575
Molecular FormulaC16H18N8S2
Molecular Weight386.51 g/mol
Exact Mass386.11
IUPAC Name1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
SMILESC=CCn1nnnc1SCc1cccc(CSc2nnnn2CC=C)c1
InChIInChI=1S/C16H18N8S2/c1-3-8-23-15(17-19-21-23)25-11-13-6-5-7-14(10-13)12-26-16-18-20-22-24(16)9-4-2/h3-7,10H,1-2,8-9,11-12H2
InChIKeyAAEIPOWMHTXQGT-UHFFFAOYSA-N
XLogP2.62
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole (CID 618575) is 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole is C=CCn1nnnc1SCc1cccc(CSc2nnnn2CC=C)c1.
What is the InChIKey of 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
The InChIKey is AAEIPOWMHTXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8S2/c1-3-8-23-15(17-19-21-23)25-11-13-6-5-7-14(10-13)12-26-16-18-20-22-24(16)9-4-2/h3-7,10H,1-2,8-9,11-12H2.
What are the key properties of 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole has a molecular weight of 386.51 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-5-[[3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 618575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).