(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium

C21H26N5O2S+ — CID 9240556

IUPAC(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1OC
InChIInChI=1S/C21H25N5O2S/c1-24(13-15-4-7-18(27-2)19(12-15)28-3)14-25-21(29)26(17-5-6-17)20(23-25)16-8-10-22-11-9-16/h4,7-12,17H,5-6,13-14H2,1-3H3/p+1
InChIKeyNWKZXWNTWIDQBE-UHFFFAOYSA-O
MW412.54 g/mol
LogP2.50
Rot. Bonds8

About (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium

(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 9240556) has the molecular formula C21H26N5O2S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID9240556
Molecular FormulaC21H26N5O2S+
Molecular Weight412.54 g/mol
Exact Mass412.18
IUPAC Name(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1OC
InChIInChI=1S/C21H25N5O2S/c1-24(13-15-4-7-18(27-2)19(12-15)28-3)14-25-21(29)26(17-5-6-17)20(23-25)16-8-10-22-11-9-16/h4,7-12,17H,5-6,13-14H2,1-3H3/p+1
InChIKeyNWKZXWNTWIDQBE-UHFFFAOYSA-O
XLogP2.50
TPSA58.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9240724
(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 7480331
(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9244586
4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093149
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 121116486
2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093184
[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318355
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27366614

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium (CID 9240556) is (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1OC.
What is the InChIKey of (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is NWKZXWNTWIDQBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O2S/c1-24(13-15-4-7-18(27-2)19(12-15)28-3)14-25-21(29)26(17-5-6-17)20(23-25)16-8-10-22-11-9-16/h4,7-12,17H,5-6,13-14H2,1-3H3/p+1.
What are the key properties of (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 412.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9240556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).