N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C20H22N4OS — CID 20597704

IUPACN-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CSc3ncn[nH]3)c2)ccc1C(C)C
InChIInChI=1S/C20H22N4OS/c1-13(2)18-8-7-17(9-14(18)3)23-19(25)16-6-4-5-15(10-16)11-26-20-21-12-22-24-20/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,21,22,24)
InChIKeyNCJHDUVVEHYMAQ-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.78
Rot. Bonds6

About N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 20597704) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID20597704
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CSc3ncn[nH]3)c2)ccc1C(C)C
InChIInChI=1S/C20H22N4OS/c1-13(2)18-8-7-17(9-14(18)3)23-19(25)16-6-4-5-15(10-16)11-26-20-21-12-22-24-20/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,21,22,24)
InChIKeyNCJHDUVVEHYMAQ-UHFFFAOYSA-N
XLogP4.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597602
N-(2,3-dihydro-1H-inden-5-yl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597751
3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 142077467
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56521806
N-[3-[(1S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]phenyl]benzamide
CID 94183056
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 20597704) is N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1cc(NC(=O)c2cccc(CSc3ncn[nH]3)c2)ccc1C(C)C.
What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is NCJHDUVVEHYMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13(2)18-8-7-17(9-14(18)3)23-19(25)16-6-4-5-15(10-16)11-26-20-21-12-22-24-20/h4-10,12-13H,11H2,1-3H3,(H,23,25)(H,21,22,24).
What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 366.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).