(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine

C14H9Cl2F3N6 — CID 164549242

IUPAC(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C=C(\N)c1c(-c2n[nH]c(C(F)(F)F)n2)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C14H9Cl2F3N6/c15-6-2-1-5-8(7(21)3-4-20)11(22-10(5)9(6)16)12-23-13(25-24-12)14(17,18)19/h1-4,20,22H,21H2,(H,23,24,25)/b7-3-,20-4+
InChIKeyWCKRFDGOYICFDC-DHMYHUCTSA-N
MW389.17 g/mol
LogP4.23
Rot. Bonds3

About (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine

(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine (PubChem CID 164549242) has the molecular formula C14H9Cl2F3N6 and a molecular weight of 389.17 g/mol. Its IUPAC name is (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine
PubChem CID164549242
Molecular FormulaC14H9Cl2F3N6
Molecular Weight389.17 g/mol
Exact Mass388.02
IUPAC Name(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C=C(\N)c1c(-c2n[nH]c(C(F)(F)F)n2)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C14H9Cl2F3N6/c15-6-2-1-5-8(7(21)3-4-20)11(22-10(5)9(6)16)12-23-13(25-24-12)14(17,18)19/h1-4,20,22H,21H2,(H,23,24,25)/b7-3-,20-4+
InChIKeyWCKRFDGOYICFDC-DHMYHUCTSA-N
XLogP4.23
TPSA107.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine with MolForge

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Related Compounds

US20230391786, Example 12
CID 170426549
2-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-4-yl]ethanamine
CID 168272646
US12404261, Example 16
CID 164549132
US12404261, Example 23
CID 164549138
US12404261, Example 108
CID 164549139
US12404261, Example 13
CID 164549172
US12404261, Example 76
CID 164549180
US12404261, Example 18
CID 164549205
US12404261, Example 78
CID 164549210
US12404261, Example 106
CID 164549219
US12404261, Example 10
CID 164549226
US12404261, Example 11
CID 164549245

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine (CID 164549242) is (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine is [H]/N=C/C=C(\N)c1c(-c2n[nH]c(C(F)(F)F)n2)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine?
The InChIKey is WCKRFDGOYICFDC-DHMYHUCTSA-N. The full InChI is InChI=1S/C14H9Cl2F3N6/c15-6-2-1-5-8(7(21)3-4-20)11(22-10(5)9(6)16)12-23-13(25-24-12)14(17,18)19/h1-4,20,22H,21H2,(H,23,24,25)/b7-3-,20-4+.
What are the key properties of (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine?
(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine has a molecular weight of 389.17 g/mol, XLogP of 4.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 164549242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).