[1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C19H24N4OS — CID 99804836

IUPAC[1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCC(c4n[nH]c(=S)n4C)CC3)CC2)c1
InChIInChI=1S/C19H24N4OS/c1-13-4-3-5-15(12-13)19(8-9-19)17(24)23-10-6-14(7-11-23)16-20-21-18(25)22(16)2/h3-5,12,14H,6-11H2,1-2H3,(H,21,25)
InChIKeyPHFLMBLFIQJZMX-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.22
Rot. Bonds3

About [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 99804836) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID99804836
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name[1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCC(c4n[nH]c(=S)n4C)CC3)CC2)c1
InChIInChI=1S/C19H24N4OS/c1-13-4-3-5-15(12-13)19(8-9-19)17(24)23-10-6-14(7-11-23)16-20-21-18(25)22(16)2/h3-5,12,14H,6-11H2,1-2H3,(H,21,25)
InChIKeyPHFLMBLFIQJZMX-UHFFFAOYSA-N
XLogP3.22
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-aminooxan-2-yl)piperidin-1-yl]-[1-(3-methylphenyl)cyclopropyl]methanone
CID 128879223
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)cyclohexyl]methanone;hydrochloride
CID 119376299
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168328
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 154748322
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 72688380
1-[1-(3-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-sulfonamide
CID 154736148
(E)-2-methyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]but-2-en-1-one
CID 132969336
3-[5-(3-chlorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688401
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)cyclobutyl]methanone
CID 79410950
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688388
(3-hydroxypiperidin-1-yl)-[1-(3-methylphenyl)cyclobutyl]methanone
CID 43416776
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 138996832

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 99804836) is [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1cccc(C2(C(=O)N3CCC(c4n[nH]c(=S)n4C)CC3)CC2)c1.
What is the InChIKey of [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is PHFLMBLFIQJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-13-4-3-5-15(12-13)19(8-9-19)17(24)23-10-6-14(7-11-23)16-20-21-18(25)22(16)2/h3-5,12,14H,6-11H2,1-2H3,(H,21,25).
What are the key properties of [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 356.50 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)cyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 99804836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).