(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C15H18N4OS — CID 126819382

IUPAC(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCSc1ccc(C)c(C(=O)N2CCC(c3ncn[nH]3)C2)c1
InChIInChI=1S/C15H18N4OS/c1-10-3-4-12(21-2)7-13(10)15(20)19-6-5-11(8-19)14-16-9-17-18-14/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,17,18)
InChIKeyADMGGOBXAOAUGE-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.46
Rot. Bonds3

About (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 126819382) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID126819382
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCSc1ccc(C)c(C(=O)N2CCC(c3ncn[nH]3)C2)c1
InChIInChI=1S/C15H18N4OS/c1-10-3-4-12(21-2)7-13(10)15(20)19-6-5-11(8-19)14-16-9-17-18-14/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,17,18)
InChIKeyADMGGOBXAOAUGE-UHFFFAOYSA-N
XLogP2.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119379154
(2-methyl-5-methylsulfanylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42942154
2-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1-benzothiophene-4-carboxylic acid
CID 166402862
4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63720294
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920
(2-methyl-5-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824065
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
CID 107406546
3,4-dimethyl-7-[3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 128894649
methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
CID 43423145
[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 131918079

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 126819382) is (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is CSc1ccc(C)c(C(=O)N2CCC(c3ncn[nH]3)C2)c1.
What is the InChIKey of (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ADMGGOBXAOAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10-3-4-12(21-2)7-13(10)15(20)19-6-5-11(8-19)14-16-9-17-18-14/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,17,18).
What are the key properties of (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 302.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfanylphenyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126819382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).