5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

C17H12ClN7O — CID 123624565

IUPAC5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
SMILESOC1CC(c2ccc3n[nH]nc3c2)=Nc2nc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C17H12ClN7O/c18-11-4-1-9(2-5-11)16-20-17-19-13(8-15(26)25(17)23-16)10-3-6-12-14(7-10)22-24-21-12/h1-7,15,26H,8H2,(H,21,22,24)
InChIKeyMQXFIROQNDPTIB-UHFFFAOYSA-N
MW365.78 g/mol
LogP2.89
Rot. Bonds2

About 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol (PubChem CID 123624565) has the molecular formula C17H12ClN7O and a molecular weight of 365.78 g/mol. Its IUPAC name is 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol.

Molecular Properties

Compound Name5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
PubChem CID123624565
Molecular FormulaC17H12ClN7O
Molecular Weight365.78 g/mol
Exact Mass365.08
IUPAC Name5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
SMILESOC1CC(c2ccc3n[nH]nc3c2)=Nc2nc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C17H12ClN7O/c18-11-4-1-9(2-5-11)16-20-17-19-13(8-15(26)25(17)23-16)10-3-6-12-14(7-10)22-24-21-12/h1-7,15,26H,8H2,(H,21,22,24)
InChIKeyMQXFIROQNDPTIB-UHFFFAOYSA-N
XLogP2.89
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-ol
CID 117128680
5-(4-bromophenyl)-7-(2-fluorophenyl)-2-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75663055
(11R)-11-chloro-14-(4-chlorophenyl)-6-methyl-17-thia-2,12,13,15-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6,8,13,15-heptaene
CID 125115239
(7S)-2-(4-chlorophenyl)-7-hydroxy-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 97032410
2-(4-chlorophenyl)-7-hydroxy-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 91895161
6-chloro-2-(4-chlorophenyl)quinazoline
CID 57333326
2-(4-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766948
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 66600834
(7R)-N-(4-chlorophenyl)-2-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881630
5-(4-fluoro-3-propylphenyl)-2H-benzotriazole
CID 91805832
4-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 131913892
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2H-benzotriazole-5-carboxamide
CID 41198922

Frequently Asked Questions

What is the IUPAC name of 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol?
The IUPAC name of 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol (CID 123624565) is 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol.
What is the SMILES notation for 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol?
The canonical SMILES for 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol is OC1CC(c2ccc3n[nH]nc3c2)=Nc2nc(-c3ccc(Cl)cc3)nn21.
What is the InChIKey of 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol?
The InChIKey is MQXFIROQNDPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O/c18-11-4-1-9(2-5-11)16-20-17-19-13(8-15(26)25(17)23-16)10-3-6-12-14(7-10)22-24-21-12/h1-7,15,26H,8H2,(H,21,22,24).
What are the key properties of 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol?
5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol has a molecular weight of 365.78 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-benzotriazol-5-yl)-2-(4-chlorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol is sourced from PubChem (CID 123624565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).