4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol

C18H17ClN4O — CID 137168649

IUPAC4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESCc1ccc([C@@H]2C[C@H](c3cc(Cl)ccc3O)Nc3ncnn32)cc1
InChIInChI=1S/C18H17ClN4O/c1-11-2-4-12(5-3-11)16-9-15(22-18-20-10-21-23(16)18)14-8-13(19)6-7-17(14)24/h2-8,10,15-16,24H,9H2,1H3,(H,20,21,22)/t15-,16+/m1/s1
InChIKeyRLXRSACLVHZKNS-CVEARBPZSA-N
MW340.81 g/mol
LogP4.09
Rot. Bonds2

About 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol

4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 137168649) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID137168649
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESCc1ccc([C@@H]2C[C@H](c3cc(Cl)ccc3O)Nc3ncnn32)cc1
InChIInChI=1S/C18H17ClN4O/c1-11-2-4-12(5-3-11)16-9-15(22-18-20-10-21-23(16)18)14-8-13(19)6-7-17(14)24/h2-8,10,15-16,24H,9H2,1H3,(H,20,21,22)/t15-,16+/m1/s1
InChIKeyRLXRSACLVHZKNS-CVEARBPZSA-N
XLogP4.09
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
(5S,7R)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135832746
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7S)-5-(4-fluorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661208
(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785450
(5R,7S)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688798
(5S,7R)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938557
N,N-dimethyl-4-[(5S,7R)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline
CID 137168677
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4143815
(5S,7S)-7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688850
(5R,7S)-5-(4-ethoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 934771
(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol (CID 137168649) is 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol is Cc1ccc([C@@H]2C[C@H](c3cc(Cl)ccc3O)Nc3ncnn32)cc1.
What is the InChIKey of 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is RLXRSACLVHZKNS-CVEARBPZSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-11-2-4-12(5-3-11)16-9-15(22-18-20-10-21-23(16)18)14-8-13(19)6-7-17(14)24/h2-8,10,15-16,24H,9H2,1H3,(H,20,21,22)/t15-,16+/m1/s1.
What are the key properties of 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 340.81 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5R,7S)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 137168649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).