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

C17H14BrN5O2 — CID 135593801

IUPAC(7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2ccc(Br)cc2)n2nc(-c3ccco3)nc2N1
InChIInChI=1S/C17H14BrN5O2/c1-9-13(15(19)24)14(10-4-6-11(18)7-5-10)23-17(20-9)21-16(22-23)12-3-2-8-25-12/h2-8,14H,1H3,(H2,19,24)(H,20,21,22)/t14-/m0/s1
InChIKeyYAKQERMYVFBZIG-AWEZNQCLSA-N
MW400.24 g/mol
LogP3.07
Rot. Bonds3

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

(7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135593801) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135593801
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name(7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2ccc(Br)cc2)n2nc(-c3ccco3)nc2N1
InChIInChI=1S/C17H14BrN5O2/c1-9-13(15(19)24)14(10-4-6-11(18)7-5-10)23-17(20-9)21-16(22-23)12-3-2-8-25-12/h2-8,14H,1H3,(H2,19,24)(H,20,21,22)/t14-/m0/s1
InChIKeyYAKQERMYVFBZIG-AWEZNQCLSA-N
XLogP3.07
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(furan-2-yl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759381
2-(furan-2-yl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845900
(7S)-7-(4-bromophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181536
(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181569
7-(4-bromophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676805
7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759256
2-(furan-2-yl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135556494
ethyl (7S)-2-(furan-2-yl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1191546
(7R)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192660
7-(4-fluorophenyl)-2-(furan-2-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135932771
ethyl 2-(furan-2-yl)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135812325
7-(4-chlorophenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4229333

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135593801) is (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@H](c2ccc(Br)cc2)n2nc(-c3ccco3)nc2N1.
What is the InChIKey of (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YAKQERMYVFBZIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c1-9-13(15(19)24)14(10-4-6-11(18)7-5-10)23-17(20-9)21-16(22-23)12-3-2-8-25-12/h2-8,14H,1H3,(H2,19,24)(H,20,21,22)/t14-/m0/s1.
What are the key properties of (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 400.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135593801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).