(7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H15BrClN5O — CID 1181572

IUPAC(7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2cccc(Br)c2)n2nc(-c3ccccc3Cl)nc2N1
InChIInChI=1S/C19H15BrClN5O/c1-10-15(17(22)27)16(11-5-4-6-12(20)9-11)26-19(23-10)24-18(25-26)13-7-2-3-8-14(13)21/h2-9,16H,1H3,(H2,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyPBFONSBVHCJMIJ-INIZCTEOSA-N
MW444.72 g/mol
LogP4.14
Rot. Bonds3

About (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1181572) has the molecular formula C19H15BrClN5O and a molecular weight of 444.72 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1181572
Molecular FormulaC19H15BrClN5O
Molecular Weight444.72 g/mol
Exact Mass443.01
IUPAC Name(7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2cccc(Br)c2)n2nc(-c3ccccc3Cl)nc2N1
InChIInChI=1S/C19H15BrClN5O/c1-10-15(17(22)27)16(11-5-4-6-12(20)9-11)26-19(23-10)24-18(25-26)13-7-2-3-8-14(13)21/h2-9,16H,1H3,(H2,22,27)(H,23,24,25)/t16-/m0/s1
InChIKeyPBFONSBVHCJMIJ-INIZCTEOSA-N
XLogP4.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.72
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181601
(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181569
2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3701921
(7R)-2-(2-chlorophenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181575
(7R)-2-(2-chlorophenyl)-5-methyl-7-[4-(methylamino)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135933532
2-(2,4-dichlorophenyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135776293
(7R)-7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136813977
7-(2-chlorophenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823219
(7R)-2-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181585
7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768888
2-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135798813
(7S)-2-(3-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744409

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1181572) is (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@H](c2cccc(Br)c2)n2nc(-c3ccccc3Cl)nc2N1.
What is the InChIKey of (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PBFONSBVHCJMIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15BrClN5O/c1-10-15(17(22)27)16(11-5-4-6-12(20)9-11)26-19(23-10)24-18(25-26)13-7-2-3-8-14(13)21/h2-9,16H,1H3,(H2,22,27)(H,23,24,25)/t16-/m0/s1.
What are the key properties of (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 444.72 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1181572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).