3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

C23H25N5O2S — CID 78843642

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H25N5O2S/c1-16-5-4-6-18(15-16)21-25-26-23(31)28(21)14-11-20(29)24-19-9-7-17(8-10-19)22(30)27-12-2-3-13-27/h4-10,15H,2-3,11-14H2,1H3,(H,24,29)(H,26,31)
InChIKeyPHHQCDBRLXBCFI-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.18
Rot. Bonds6

About 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 78843642) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID78843642
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C23H25N5O2S/c1-16-5-4-6-18(15-16)21-25-26-23(31)28(21)14-11-20(29)24-19-9-7-17(8-10-19)22(30)27-12-2-3-13-27/h4-10,15H,2-3,11-14H2,1H3,(H,24,29)(H,26,31)
InChIKeyPHHQCDBRLXBCFI-UHFFFAOYSA-N
XLogP4.18
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 78837274
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46598314
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55518557
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
CID 55976240
N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55523782
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 38199173
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
CID 39694077
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
CID 24539242

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 78843642) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is PHHQCDBRLXBCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-16-5-4-6-18(15-16)21-25-26-23(31)28(21)14-11-20(29)24-19-9-7-17(8-10-19)22(30)27-12-2-3-13-27/h4-10,15H,2-3,11-14H2,1H3,(H,24,29)(H,26,31).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 435.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 78843642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).