2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride

C12H18ClN9S — CID 171343263

IUPAC2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCCc1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1.Cl
InChIInChI=1S/C12H17N9S.ClH/c1-4-9-7-10(21-11(15-9)13-8-14-21)22-12-16-17-18-20(12)6-5-19(2)3;/h7-8H,4-6H2,1-3H3;1H
InChIKeyAYGSKYOBCCGUDJ-UHFFFAOYSA-N
MW355.86 g/mol
LogP0.81
Rot. Bonds6

About 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride

2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (PubChem CID 171343263) has the molecular formula C12H18ClN9S and a molecular weight of 355.86 g/mol. Its IUPAC name is 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
PubChem CID171343263
Molecular FormulaC12H18ClN9S
Molecular Weight355.86 g/mol
Exact Mass355.11
IUPAC Name2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
SMILESCCc1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1.Cl
InChIInChI=1S/C12H17N9S.ClH/c1-4-9-7-10(21-11(15-9)13-8-14-21)22-12-16-17-18-20(12)6-5-19(2)3;/h7-8H,4-6H2,1-3H3;1H
InChIKeyAYGSKYOBCCGUDJ-UHFFFAOYSA-N
XLogP0.81
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(3,5-Dimethyl-pyrazol-1-yl)-6-isopropylmercaptoimidazo[1,2-b][1,2,4,5]-tetrazine
CID 135398218
N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
CID 171343314
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
N,N-dimethyl-2-[5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
CID 171348080
N,N-dimethyl-2-[5-[(5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
CID 171348824
N,N-dimethyl-2-[5-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
CID 171352494
N,N-dimethyl-2-[5-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine;hydrochloride
CID 171352728
2-[5-[[2-(cyclopropylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
CID 171352958
N,N-dimethyl-2-[5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyltetrazol-1-yl]ethanamine;hydrochloride
CID 171353297
N,N-dimethyl-2-[5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]ethanamine
CID 148294142

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride (CID 171343263) is 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is CCc1cc(Sc2nnnn2CCN(C)C)n2ncnc2n1.Cl.
What is the InChIKey of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is AYGSKYOBCCGUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N9S.ClH/c1-4-9-7-10(21-11(15-9)13-8-14-21)22-12-16-17-18-20(12)6-5-19(2)3;/h7-8H,4-6H2,1-3H3;1H.
What are the key properties of 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride?
2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 355.86 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 171343263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).