7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine

C16H15ClN8S — CID 130365206

IUPAC7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CSc1nc(N)nc2n[nH]nc12
InChIInChI=1S/C16H15ClN8S/c1-9-11(13(17)25(23-9)7-10-5-3-2-4-6-10)8-26-15-12-14(22-24-21-12)19-16(18)20-15/h2-6H,7-8H2,1H3,(H3,18,19,20,21,22,24)
InChIKeySCLPJQJZXMAPJG-UHFFFAOYSA-N
MW386.87 g/mol
LogP2.83
Rot. Bonds5

About 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine

7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 130365206) has the molecular formula C16H15ClN8S and a molecular weight of 386.87 g/mol. Its IUPAC name is 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine
PubChem CID130365206
Molecular FormulaC16H15ClN8S
Molecular Weight386.87 g/mol
Exact Mass386.08
IUPAC Name7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CSc1nc(N)nc2n[nH]nc12
InChIInChI=1S/C16H15ClN8S/c1-9-11(13(17)25(23-9)7-10-5-3-2-4-6-10)8-26-15-12-14(22-24-21-12)19-16(18)20-15/h2-6H,7-8H2,1H3,(H3,18,19,20,21,22,24)
InChIKeySCLPJQJZXMAPJG-UHFFFAOYSA-N
XLogP2.83
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 71891438
6-benzylsulfanyl-7-methylpurin-2-amine
CID 166565035
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 78810000
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 50993061
1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl-methylamino]-2-methylpropan-2-ol
CID 111336286
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
1-benzyl-5-chloro-3-methyl-4-[[(R)-naphthalen-1-ylmethylsulfinyl]methyl]pyrazole
CID 95064214
5-chloro-4-ethyl-3-methyl-1-[(4-methylphenyl)methyl]pyrazole
CID 66023029
(6R)-4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2,2,6-trimethylmorpholine
CID 95352077
5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
CID 63279022
1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 55831195

Frequently Asked Questions

What is the IUPAC name of 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine (CID 130365206) is 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine is Cc1nn(Cc2ccccc2)c(Cl)c1CSc1nc(N)nc2n[nH]nc12.
What is the InChIKey of 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is SCLPJQJZXMAPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN8S/c1-9-11(13(17)25(23-9)7-10-5-3-2-4-6-10)8-26-15-12-14(22-24-21-12)19-16(18)20-15/h2-6H,7-8H2,1H3,(H3,18,19,20,21,22,24).
What are the key properties of 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine?
7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 386.87 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 130365206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).