(5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone

C15H17N5OS — CID 2799321

IUPAC(5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone
SMILESCSC1=NCCCN1C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C15H17N5OS/c1-11-13(14(21)19-10-6-9-16-15(19)22-2)18-20(17-11)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyNTXVPQCKKWAGHX-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.14
Rot. Bonds2

About (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone

(5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone (PubChem CID 2799321) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone.

Molecular Properties

Compound Name(5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone
PubChem CID2799321
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name(5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone
SMILESCSC1=NCCCN1C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C15H17N5OS/c1-11-13(14(21)19-10-6-9-16-15(19)22-2)18-20(17-11)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyNTXVPQCKKWAGHX-UHFFFAOYSA-N
XLogP2.14
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
The IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone (CID 2799321) is (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone.
What is the SMILES notation for (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
The canonical SMILES for (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone is CSC1=NCCCN1C(=O)c1nn(-c2ccccc2)nc1C.
What is the InChIKey of (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
The InChIKey is NTXVPQCKKWAGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-11-13(14(21)19-10-6-9-16-15(19)22-2)18-20(17-11)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3.
What are the key properties of (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
(5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone has a molecular weight of 315.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone is sourced from PubChem (CID 2799321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).