1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol

C9H14N4OS — CID 143084586

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol
SMILESC=C/C(=C\C=C/C)n1[nH]nnc1=S.CO
InChIInChI=1S/C8H10N4S.CH4O/c1-3-5-6-7(4-2)12-8(13)9-10-11-12;1-2/h3-6H,2H2,1H3,(H,9,11,13);2H,1H3/b5-3-,7-6+;
InChIKeyLZDRHIHGTMJWDZ-GHVRSIOASA-N
MW226.31 g/mol
LogP1.55
Rot. Bonds3

About 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol (PubChem CID 143084586) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol
PubChem CID143084586
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol
SMILESC=C/C(=C\C=C/C)n1[nH]nnc1=S.CO
InChIInChI=1S/C8H10N4S.CH4O/c1-3-5-6-7(4-2)12-8(13)9-10-11-12;1-2/h3-6H,2H2,1H3,(H,9,11,13);2H,1H3/b5-3-,7-6+;
InChIKeyLZDRHIHGTMJWDZ-GHVRSIOASA-N
XLogP1.55
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565223
1-prop-2-enyl-2H-tetrazole-5-thione
CID 3036618
1-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazine
CID 167290609
sodium;hydride;1-(propan-2-ylideneamino)-2H-tetrazole-5-thione
CID 173411476
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 129312907
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylimidazole
CID 144631854
1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
CID 123894878
(3E,5Z)-3-iodohepta-1,3,5-triene
CID 89257521
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3H-1,3-oxazole-2-thione
CID 155236407
5-sulfanylidene-2H-tetrazole-1-sulfinate
CID 57120308
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol (CID 143084586) is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol is C=C/C(=C\C=C/C)n1[nH]nnc1=S.CO.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol?
The InChIKey is LZDRHIHGTMJWDZ-GHVRSIOASA-N. The full InChI is InChI=1S/C8H10N4S.CH4O/c1-3-5-6-7(4-2)12-8(13)9-10-11-12;1-2/h3-6H,2H2,1H3,(H,9,11,13);2H,1H3/b5-3-,7-6+;.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol?
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol has a molecular weight of 226.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2H-tetrazole-5-thione;methanol is sourced from PubChem (CID 143084586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).