3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C23H28ClF2IN6O — CID 134470752

IUPAC3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)I)cc1
InChIInChI=1S/C23H28ClF2IN6O/c1-22(2,3)8-9-29-10-11-34-16-6-4-14(5-7-16)19-17(23(25,26)27)12-15(13-18(19)24)30-21-31-20(28)32-33-21/h4-7,12-13,29H,8-11H2,1-3H3,(H4,28,30,31,32,33)
InChIKeyCCSXNXXARZICLN-UHFFFAOYSA-N
MW604.87 g/mol
LogP6.34
Rot. Bonds10

About 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 134470752) has the molecular formula C23H28ClF2IN6O and a molecular weight of 604.87 g/mol. Its IUPAC name is 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID134470752
Molecular FormulaC23H28ClF2IN6O
Molecular Weight604.87 g/mol
Exact Mass604.10
IUPAC Name3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)CCNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)I)cc1
InChIInChI=1S/C23H28ClF2IN6O/c1-22(2,3)8-9-29-10-11-34-16-6-4-14(5-7-16)19-17(23(25,26)27)12-15(13-18(19)24)30-21-31-20(28)32-33-21/h4-7,12-13,29H,8-11H2,1-3H3,(H4,28,30,31,32,33)
InChIKeyCCSXNXXARZICLN-UHFFFAOYSA-N
XLogP6.34
TPSA100.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
CID 131745067
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982
3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 123648521
3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632524
tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate
CID 134470650
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 118625095
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
3-N-[3-chloro-4-[4-[[1-(3,3-dimethylbutyl)piperidin-3-yl]methylsulfonyl]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470115
3-N-[3-chloro-4-(4-piperidin-3-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;3,3,3-trifluoropropanal
CID 158754654

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 134470752) is 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)CCNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)I)cc1.
What is the InChIKey of 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CCSXNXXARZICLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2IN6O/c1-22(2,3)8-9-29-10-11-34-16-6-4-14(5-7-16)19-17(23(25,26)27)12-15(13-18(19)24)30-21-31-20(28)32-33-21/h4-7,12-13,29H,8-11H2,1-3H3,(H4,28,30,31,32,33).
What are the key properties of 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 604.87 g/mol, XLogP of 6.34, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 134470752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).