4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole

C6H4Cl4N6S — CID 140973279

IUPAC4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole
SMILESClC(Cl)(SC(Cl)(Cl)c1cn[nH]n1)c1cn[nH]n1
InChIInChI=1S/C6H4Cl4N6S/c7-5(8,3-1-11-15-13-3)17-6(9,10)4-2-12-16-14-4/h1-2H,(H,11,13,15)(H,12,14,16)
InChIKeyNYVSPTNVQKVJRX-UHFFFAOYSA-N
MW334.02 g/mol
LogP2.53
Rot. Bonds4

About 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole

4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole (PubChem CID 140973279) has the molecular formula C6H4Cl4N6S and a molecular weight of 334.02 g/mol. Its IUPAC name is 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole.

Molecular Properties

Compound Name4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole
PubChem CID140973279
Molecular FormulaC6H4Cl4N6S
Molecular Weight334.02 g/mol
Exact Mass331.90
IUPAC Name4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole
SMILESClC(Cl)(SC(Cl)(Cl)c1cn[nH]n1)c1cn[nH]n1
InChIInChI=1S/C6H4Cl4N6S/c7-5(8,3-1-11-15-13-3)17-6(9,10)4-2-12-16-14-4/h1-2H,(H,11,13,15)(H,12,14,16)
InChIKeyNYVSPTNVQKVJRX-UHFFFAOYSA-N
XLogP2.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.02
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2H-triazole
CID 20507674
ethane;4-(trifluoromethyl)-2H-triazole
CID 177142092
CID 175018731
CID 175018731
4-(2-azidopropan-2-yl)-2H-triazole
CID 14359210
1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol
CID 67036528
(2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol
CID 141217161
4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol
CID 141444860
4-(4-methoxy-2-methylpentan-2-yl)-2H-triazole
CID 134218804
2H-triazol-4-yl hypochlorite
CID 175307130
2,3,4,5-tetramethyl-6-[2-methylidene-1,1-bis(2H-triazol-4-yl)butyl]phenol
CID 150398320
3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol
CID 139416932
4-(dimethoxymethyl)-2H-triazole
CID 134836838

Frequently Asked Questions

What is the IUPAC name of 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole?
The IUPAC name of 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole (CID 140973279) is 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole.
What is the SMILES notation for 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole?
The canonical SMILES for 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole is ClC(Cl)(SC(Cl)(Cl)c1cn[nH]n1)c1cn[nH]n1.
What is the InChIKey of 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole?
The InChIKey is NYVSPTNVQKVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl4N6S/c7-5(8,3-1-11-15-13-3)17-6(9,10)4-2-12-16-14-4/h1-2H,(H,11,13,15)(H,12,14,16).
What are the key properties of 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole?
4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole has a molecular weight of 334.02 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole is sourced from PubChem (CID 140973279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).