1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine

C11H14IN5 — CID 114170703

IUPAC1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
SMILESCCn1cnnc1CNc1ccc(N)cc1I
InChIInChI=1S/C11H14IN5/c1-2-17-7-15-16-11(17)6-14-10-4-3-8(13)5-9(10)12/h3-5,7,14H,2,6,13H2,1H3
InChIKeyMOOVIOIULGXALN-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.10
Rot. Bonds4

About 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine

1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine (PubChem CID 114170703) has the molecular formula C11H14IN5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
PubChem CID114170703
Molecular FormulaC11H14IN5
Molecular Weight343.17 g/mol
Exact Mass343.03
IUPAC Name1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
SMILESCCn1cnnc1CNc1ccc(N)cc1I
InChIInChI=1S/C11H14IN5/c1-2-17-7-15-16-11(17)6-14-10-4-3-8(13)5-9(10)12/h3-5,7,14H,2,6,13H2,1H3
InChIKeyMOOVIOIULGXALN-UHFFFAOYSA-N
XLogP2.10
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
CID 106302003
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 106302029
4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 114170726
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303016
1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine
CID 103460116
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
CID 106302998

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine (CID 114170703) is 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine is CCn1cnnc1CNc1ccc(N)cc1I.
What is the InChIKey of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine?
The InChIKey is MOOVIOIULGXALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5/c1-2-17-7-15-16-11(17)6-14-10-4-3-8(13)5-9(10)12/h3-5,7,14H,2,6,13H2,1H3.
What are the key properties of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine?
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine has a molecular weight of 343.17 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 114170703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).