1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile

C21H18N6S — CID 9174410

IUPAC1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile
SMILESCc1c(/C=N\n2c(Cc3cccc4ccccc34)n[nH]c2=S)cc(C#N)n1C
InChIInChI=1S/C21H18N6S/c1-14-17(10-18(12-22)26(14)2)13-23-27-20(24-25-21(27)28)11-16-8-5-7-15-6-3-4-9-19(15)16/h3-10,13H,11H2,1-2H3,(H,25,28)/b23-13-
InChIKeyHRGKLGPWULHNNS-QRVIBDJDSA-N
MW386.48 g/mol
LogP4.09
Rot. Bonds4

About 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile (PubChem CID 9174410) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile
PubChem CID9174410
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC Name1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile
SMILESCc1c(/C=N\n2c(Cc3cccc4ccccc34)n[nH]c2=S)cc(C#N)n1C
InChIInChI=1S/C21H18N6S/c1-14-17(10-18(12-22)26(14)2)13-23-27-20(24-25-21(27)28)11-16-8-5-7-15-6-3-4-9-19(15)16/h3-10,13H,11H2,1-2H3,(H,25,28)/b23-13-
InChIKeyHRGKLGPWULHNNS-QRVIBDJDSA-N
XLogP4.09
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7992366
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135775411
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135828380
4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135849470
2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 138757018
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 8002393
4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 137252566
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5412805
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767762
3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 2174914

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile (CID 9174410) is 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile is Cc1c(/C=N\n2c(Cc3cccc4ccccc34)n[nH]c2=S)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile?
The InChIKey is HRGKLGPWULHNNS-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H18N6S/c1-14-17(10-18(12-22)26(14)2)13-23-27-20(24-25-21(27)28)11-16-8-5-7-15-6-3-4-9-19(15)16/h3-10,13H,11H2,1-2H3,(H,25,28)/b23-13-.
What are the key properties of 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile has a molecular weight of 386.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 9174410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).