4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide

C19H25N5OS — CID 27393052

IUPAC4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESC=CCn1c(C2CC2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C19H25N5OS/c1-4-11-23-17(15-9-10-15)21-24(19(23)26)13-22(3)12-14-5-7-16(8-6-14)18(25)20-2/h4-8,15H,1,9-13H2,2-3H3,(H,20,25)
InChIKeyPHSJQWCJRXTYGH-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.93
Rot. Bonds8

About 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide

4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 27393052) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID27393052
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
SMILESC=CCn1c(C2CC2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S
InChIInChI=1S/C19H25N5OS/c1-4-11-23-17(15-9-10-15)21-24(19(23)26)13-22(3)12-14-5-7-16(8-6-14)18(25)20-2/h4-8,15H,1,9-13H2,2-3H3,(H,20,25)
InChIKeyPHSJQWCJRXTYGH-UHFFFAOYSA-N
XLogP2.93
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27392470
4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide
CID 34899639
N-methyl-4-[[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 27393082
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323214
N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323700
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 27083338
methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate
CID 46405088
5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 25473780
4-[[(4-imidazol-1-ylphenyl)methyl-methylamino]methyl]-N-methylbenzamide
CID 138041303

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide (CID 27393052) is 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide is C=CCn1c(C2CC2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S.
What is the InChIKey of 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is PHSJQWCJRXTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-4-11-23-17(15-9-10-15)21-24(19(23)26)13-22(3)12-14-5-7-16(8-6-14)18(25)20-2/h4-8,15H,1,9-13H2,2-3H3,(H,20,25).
What are the key properties of 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide?
4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 371.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 27393052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).