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

C13H18ClN9S — CID 171346769

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;hydrochloride
SMILESCN(C)CCn1nnnc1Sc1c2c(nc3ncnn13)CCC2.Cl
InChIInChI=1S/C13H17N9S.ClH/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;1H
InChIKeyAGRSQQMLTCOIGX-UHFFFAOYSA-N
MW367.87 g/mol
LogP0.73
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;hydrochloride

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 (PubChem CID 171346769) has the molecular formula C13H18ClN9S and a molecular weight of 367.87 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;hydrochloride.

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;hydrochloride
PubChem CID171346769
Molecular FormulaC13H18ClN9S
Molecular Weight367.87 g/mol
Exact Mass367.11
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;hydrochloride
SMILESCN(C)CCn1nnnc1Sc1c2c(nc3ncnn13)CCC2.Cl
InChIInChI=1S/C13H17N9S.ClH/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;1H
InChIKeyAGRSQQMLTCOIGX-UHFFFAOYSA-N
XLogP0.73
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 50.73
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 171346769) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CN(C)CCn1nnnc1Sc1c2c(nc3ncnn13)CCC2.Cl.
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;hydrochloride?
The InChIKey is AGRSQQMLTCOIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N9S.ClH/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;1H.
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;hydrochloride?
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 has a molecular weight of 367.87 g/mol, XLogP of 0.73, 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;hydrochloride is sourced from PubChem (CID 171346769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).