1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione

C6H10N12S3 — CID 161195709

IUPAC1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione
SMILESCn1[nH]nnc1=S.Cn1nnnc1SSc1nnnn1C
InChIInChI=1S/C4H6N8S2.C2H4N4S/c1-11-3(5-7-9-11)13-14-4-6-8-10-12(4)2;1-6-2(7)3-4-5-6/h1-2H3;1H3,(H,3,5,7)
InChIKeyUUHSAVCPBBMVEQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP-0.59
Rot. Bonds3

About 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione

1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione (PubChem CID 161195709) has the molecular formula C6H10N12S3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione
PubChem CID161195709
Molecular FormulaC6H10N12S3
Molecular Weight346.43 g/mol
Exact Mass346.03
IUPAC Name1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione
SMILESCn1[nH]nnc1=S.Cn1nnnc1SSc1nnnn1C
InChIInChI=1S/C4H6N8S2.C2H4N4S/c1-11-3(5-7-9-11)13-14-4-6-8-10-12(4)2;1-6-2(7)3-4-5-6/h1-2H3;1H3,(H,3,5,7)
InChIKeyUUHSAVCPBBMVEQ-UHFFFAOYSA-N
XLogP-0.59
TPSA133.70 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-[(1-methyltetrazol-5-yl)trisulfanyl]tetrazole
CID 54427991
1-methyl-5-[(1-methyltetrazol-5-yl)tetrasulfanyl]tetrazole
CID 54538626
1-methyl-5-[(1-methyltetrazol-5-yl)sulfanylmethylsulfanyl]tetrazole
CID 1281683
1-[2-(dimethylamino)ethyl]-2H-tetrazole-5-thione;1-methyltetrazol-5-amine;5-methyl-2H-tetrazole;1-methyl-2H-tetrazole-5-thione;2H-tetrazol-5-amine
CID 158160763
1-methyl-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]tetrazole-5-thione
CID 15561103
5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione
CID 173411587
trifluoro-[(1-methyltetrazol-5-yl)sulfanylmethyl]boranuide
CID 63702874
2-[5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]disulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 144687362
N,N-dimethyl-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 44665530
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
1-methyl-5-[(3R)-pyrrolidin-3-yl]sulfanyltetrazole
CID 94401599
3-amino-2-(1-methyltetrazol-5-yl)sulfanylbutan-1-ol
CID 64899830

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione?
The IUPAC name of 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione (CID 161195709) is 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione is Cn1[nH]nnc1=S.Cn1nnnc1SSc1nnnn1C.
What is the InChIKey of 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione?
The InChIKey is UUHSAVCPBBMVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N8S2.C2H4N4S/c1-11-3(5-7-9-11)13-14-4-6-8-10-12(4)2;1-6-2(7)3-4-5-6/h1-2H3;1H3,(H,3,5,7).
What are the key properties of 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione?
1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione has a molecular weight of 346.43 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1-methyltetrazol-5-yl)disulfanyl]tetrazole;1-methyl-2H-tetrazole-5-thione is sourced from PubChem (CID 161195709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).