3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C14H21N7O2S2 — CID 24574082

IUPAC3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESC=CCn1c(SCc2nnnn2CCC)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N7O2S2/c1-3-6-20-13(11-5-8-25(22,23)10-11)16-17-14(20)24-9-12-15-18-19-21(12)7-4-2/h3,11H,1,4-10H2,2H3
InChIKeyKVWDUHRWKSGWHZ-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.05
Rot. Bonds8

About 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 24574082) has the molecular formula C14H21N7O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID24574082
Molecular FormulaC14H21N7O2S2
Molecular Weight383.50 g/mol
Exact Mass383.12
IUPAC Name3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESC=CCn1c(SCc2nnnn2CCC)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N7O2S2/c1-3-6-20-13(11-5-8-25(22,23)10-11)16-17-14(20)24-9-12-15-18-19-21(12)7-4-2/h3,11H,1,4-10H2,2H3
InChIKeyKVWDUHRWKSGWHZ-UHFFFAOYSA-N
XLogP1.05
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 25363708
(3S)-3-[5-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 97067903
3-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 43018141
(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 36792871
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 24558629
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 92799792
5,6-dimethyl-3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 8574912
N-(5-chloro-2-pyridinyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24599185
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43018118
N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45352925
3-prop-2-enyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8574844
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 43018132

Frequently Asked Questions

What is the IUPAC name of 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 24574082) is 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is C=CCn1c(SCc2nnnn2CCC)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is KVWDUHRWKSGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2S2/c1-3-6-20-13(11-5-8-25(22,23)10-11)16-17-14(20)24-9-12-15-18-19-21(12)7-4-2/h3,11H,1,4-10H2,2H3.
What are the key properties of 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 383.50 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-prop-2-enyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 24574082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).