4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol

C19H21Cl2N5O — CID 134470786

IUPAC4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol
SMILESCC(CO)CCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2N5O/c1-11(10-27)2-3-12-4-6-13(7-5-12)17-15(20)8-14(9-16(17)21)23-19-24-18(22)25-26-19/h4-9,11,27H,2-3,10H2,1H3,(H4,22,23,24,25,26)
InChIKeyDEOAFXPPVAFROU-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.67
Rot. Bonds7

About 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol

4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol (PubChem CID 134470786) has the molecular formula C19H21Cl2N5O and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol
PubChem CID134470786
Molecular FormulaC19H21Cl2N5O
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Name4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol
SMILESCC(CO)CCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2N5O/c1-11(10-27)2-3-12-4-6-13(7-5-12)17-15(20)8-14(9-16(17)21)23-19-24-18(22)25-26-19/h4-9,11,27H,2-3,10H2,1H3,(H4,22,23,24,25,26)
InChIKeyDEOAFXPPVAFROU-UHFFFAOYSA-N
XLogP4.67
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol with MolForge

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Related Compounds

3,3-diamino-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]propane-1,2-diol
CID 118624838
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472516
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
CID 85470468
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470629
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
CID 90391408
2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
CID 158093956
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472520
3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 160942842
3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 123784342

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol?
The IUPAC name of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol (CID 134470786) is 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol.
What is the SMILES notation for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol?
The canonical SMILES for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol is CC(CO)CCc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol?
The InChIKey is DEOAFXPPVAFROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O/c1-11(10-27)2-3-12-4-6-13(7-5-12)17-15(20)8-14(9-16(17)21)23-19-24-18(22)25-26-19/h4-9,11,27H,2-3,10H2,1H3,(H4,22,23,24,25,26).
What are the key properties of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol?
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol has a molecular weight of 406.32 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol is sourced from PubChem (CID 134470786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).