(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride

C13H16Cl2N6S — CID 45262126

IUPAC(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride
SMILESCc1cc(NN)n2nc(SCc3ccccc3)nc2n1.Cl.Cl
InChIInChI=1S/C13H14N6S.2ClH/c1-9-7-11(17-14)19-12(15-9)16-13(18-19)20-8-10-5-3-2-4-6-10;;/h2-7,17H,8,14H2,1H3;2*1H
InChIKeyBOPHILBOTPDDTP-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.85
Rot. Bonds4

About (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride

(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride (PubChem CID 45262126) has the molecular formula C13H16Cl2N6S and a molecular weight of 359.29 g/mol. Its IUPAC name is (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride.

Molecular Properties

Compound Name(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride
PubChem CID45262126
Molecular FormulaC13H16Cl2N6S
Molecular Weight359.29 g/mol
Exact Mass358.05
IUPAC Name(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride
SMILESCc1cc(NN)n2nc(SCc3ccccc3)nc2n1.Cl.Cl
InChIInChI=1S/C13H14N6S.2ClH/c1-9-7-11(17-14)19-12(15-9)16-13(18-19)20-8-10-5-3-2-4-6-10;;/h2-7,17H,8,14H2,1H3;2*1H
InChIKeyBOPHILBOTPDDTP-UHFFFAOYSA-N
XLogP2.85
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 12915212
2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 19757484
2-benzylsulfanyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2766508
(5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine
CID 155544121
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164614813
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164627416
methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 2587145
11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 14155101
2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56693783

Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride?
The IUPAC name of (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride (CID 45262126) is (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride.
What is the SMILES notation for (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride?
The canonical SMILES for (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride is Cc1cc(NN)n2nc(SCc3ccccc3)nc2n1.Cl.Cl.
What is the InChIKey of (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride?
The InChIKey is BOPHILBOTPDDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S.2ClH/c1-9-7-11(17-14)19-12(15-9)16-13(18-19)20-8-10-5-3-2-4-6-10;;/h2-7,17H,8,14H2,1H3;2*1H.
What are the key properties of (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride?
(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride has a molecular weight of 359.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride is sourced from PubChem (CID 45262126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).