2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol

C16H20Cl2N4O — CID 50968839

IUPAC2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol
SMILESCn1cnnc1CC1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C16H20Cl2N4O/c1-21-10-19-20-15(21)6-11-2-4-22(5-3-11)9-12-7-13(17)8-14(18)16(12)23/h7-8,10-11,23H,2-6,9H2,1H3
InChIKeyYMJPNZAYHHKBLV-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.28
Rot. Bonds4

About 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol

2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol (PubChem CID 50968839) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol
PubChem CID50968839
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol
SMILESCn1cnnc1CC1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C16H20Cl2N4O/c1-21-10-19-20-15(21)6-11-2-4-22(5-3-11)9-12-7-13(17)8-14(18)16(12)23/h7-8,10-11,23H,2-6,9H2,1H3
InChIKeyYMJPNZAYHHKBLV-UHFFFAOYSA-N
XLogP3.28
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methoxy-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol
CID 50958934
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
2,4-dichloro-6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80551519
2-[(4-tert-butylpiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 82986743
2-[2-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 50963524
2,4-dichloro-6-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263503
2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
4-benzyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 136580193
1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 70718993
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 112733969
2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065574

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol (CID 50968839) is 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol is Cn1cnnc1CC1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol?
The InChIKey is YMJPNZAYHHKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O/c1-21-10-19-20-15(21)6-11-2-4-22(5-3-11)9-12-7-13(17)8-14(18)16(12)23/h7-8,10-11,23H,2-6,9H2,1H3.
What are the key properties of 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol?
2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol has a molecular weight of 355.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 50968839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).