N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C20H23N5O — CID 39594944

IUPACN-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccnc2nc(C(=O)N[C@H](c3ccccc3)C3CCCCC3)nn12
InChIInChI=1S/C20H23N5O/c1-14-12-13-21-20-23-18(24-25(14)20)19(26)22-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16-17H,3,6-7,10-11H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyHBGGHYKPLOVRAU-QGZVFWFLSA-N
MW349.44 g/mol
LogP3.48
Rot. Bonds4

About N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 39594944) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID39594944
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccnc2nc(C(=O)N[C@H](c3ccccc3)C3CCCCC3)nn12
InChIInChI=1S/C20H23N5O/c1-14-12-13-21-20-23-18(24-25(14)20)19(26)22-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16-17H,3,6-7,10-11H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyHBGGHYKPLOVRAU-QGZVFWFLSA-N
XLogP3.48
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 39594944) is N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccnc2nc(C(=O)N[C@H](c3ccccc3)C3CCCCC3)nn12.
What is the InChIKey of N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HBGGHYKPLOVRAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-12-13-21-20-23-18(24-25(14)20)19(26)22-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16-17H,3,6-7,10-11H2,1H3,(H,22,26)/t17-/m1/s1.
What are the key properties of N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclohexyl(phenyl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 39594944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).