3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine

C14H13BrClN5S — CID 177260584

IUPAC3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine
SMILESCCCSc1nc(Cl)c2nnn(Cc3ccc(Br)cc3)c2n1
InChIInChI=1S/C14H13BrClN5S/c1-2-7-22-14-17-12(16)11-13(18-14)21(20-19-11)8-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyOBYMFJFTWWUQDD-UHFFFAOYSA-N
MW398.72 g/mol
LogP4.19
Rot. Bonds5

About 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine

3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine (PubChem CID 177260584) has the molecular formula C14H13BrClN5S and a molecular weight of 398.72 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine
PubChem CID177260584
Molecular FormulaC14H13BrClN5S
Molecular Weight398.72 g/mol
Exact Mass396.98
IUPAC Name3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine
SMILESCCCSc1nc(Cl)c2nnn(Cc3ccc(Br)cc3)c2n1
InChIInChI=1S/C14H13BrClN5S/c1-2-7-22-14-17-12(16)11-13(18-14)21(20-19-11)8-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyOBYMFJFTWWUQDD-UHFFFAOYSA-N
XLogP4.19
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-7-piperazin-1-yl-5-propylsulfanyltriazolo[4,5-d]pyrimidine
CID 168958570
trans-(1S,2S)-2-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentan-1-ol
CID 87937713
(1R,2S,3R)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2-diol
CID 21027490
3-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 134131402
(4S,6R)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 90269340
(3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 59864756
7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine
CID 71480209
1-[(E)-[(3-benzyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 137317283
5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150260042
7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine
CID 11558158
2-[[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 21035774
3-[4-[[7-(2-aminoethylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-[5-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]pentyl]propanamide
CID 168959266

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine (CID 177260584) is 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine is CCCSc1nc(Cl)c2nnn(Cc3ccc(Br)cc3)c2n1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
The InChIKey is OBYMFJFTWWUQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN5S/c1-2-7-22-14-17-12(16)11-13(18-14)21(20-19-11)8-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine?
3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine has a molecular weight of 398.72 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 177260584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).