N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H17FN6OS — CID 135652282

IUPACN-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cccnc1)C(C(=O)Nc1ccc(F)cc1)=C(C)N2
InChIInChI=1S/C19H17FN6OS/c1-11-15(17(27)23-14-7-5-13(20)6-8-14)16(12-4-3-9-21-10-12)26-18(22-11)24-19(25-26)28-2/h3-10,16H,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyBSYRKOLJYXBAFS-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.46
Rot. Bonds4

About N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135652282) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135652282
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC NameN-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cccnc1)C(C(=O)Nc1ccc(F)cc1)=C(C)N2
InChIInChI=1S/C19H17FN6OS/c1-11-15(17(27)23-14-7-5-13(20)6-8-14)16(12-4-3-9-21-10-12)26-18(22-11)24-19(25-26)28-2/h3-10,16H,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyBSYRKOLJYXBAFS-UHFFFAOYSA-N
XLogP3.46
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135652282) is N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)C(c1cccnc1)C(C(=O)Nc1ccc(F)cc1)=C(C)N2.
What is the InChIKey of N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BSYRKOLJYXBAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-11-15(17(27)23-14-7-5-13(20)6-8-14)16(12-4-3-9-21-10-12)26-18(22-11)24-19(25-26)28-2/h3-10,16H,1-2H3,(H,23,27)(H,22,24,25).
What are the key properties of N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135652282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).