N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine

C13H17N9S — CID 147014762

IUPACN,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine
SMILESCN(C)CCn1nnnc1Sc1c2c(nc3ncnn13)CCC2
InChIInChI=1S/C13H17N9S/c1-20(2)6-7-21-13(17-18-19-21)23-11-9-4-3-5-10(9)16-12-14-8-15-22(11)12/h8H,3-7H2,1-2H3
InChIKeyOKUIWQOSOHXVFT-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.31
Rot. Bonds5

About N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine

N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine (PubChem CID 147014762) has the molecular formula C13H17N9S and a molecular weight of 331.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine
PubChem CID147014762
Molecular FormulaC13H17N9S
Molecular Weight331.41 g/mol
Exact Mass331.13
IUPAC NameN,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine
SMILESCN(C)CCn1nnnc1Sc1c2c(nc3ncnn13)CCC2
InChIInChI=1S/C13H17N9S/c1-20(2)6-7-21-13(17-18-19-21)23-11-9-4-3-5-10(9)16-12-14-8-15-22(11)12/h8H,3-7H2,1-2H3
InChIKeyOKUIWQOSOHXVFT-UHFFFAOYSA-N
XLogP0.31
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine with MolForge

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Related Compounds

8-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine
CID 1234197
7-Methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 12671277
2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
CID 171343263
N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
CID 171343659
2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
CID 171344877
N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine;hydrochloride
CID 171346769
2-(6-Ethyl-5-fluoropyrimidin-4-yl)sulfanyl-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86814385
N,N-dimethyl-2-[5-[(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine
CID 147579750
2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 171343264
2-[5-[(5-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 171344878
5-[(6-Ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 22434223
6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-yl 4H-1,2,4-triazol-3-yl sulfide
CID 2814596

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine (CID 147014762) is N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine is CN(C)CCn1nnnc1Sc1c2c(nc3ncnn13)CCC2.
What is the InChIKey of N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine?
The InChIKey is OKUIWQOSOHXVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N9S/c1-20(2)6-7-21-13(17-18-19-21)23-11-9-4-3-5-10(9)16-12-14-8-15-22(11)12/h8H,3-7H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine?
N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine has a molecular weight of 331.41 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-ylsulfanyl)tetrazol-1-yl]ethanamine is sourced from PubChem (CID 147014762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).