3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol

C14H18ClN5O — CID 106500955

IUPAC3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol
SMILESNCC1CCN(c2n[nH]c(-c3cc(O)ccc3Cl)n2)CC1
InChIInChI=1S/C14H18ClN5O/c15-12-2-1-10(21)7-11(12)13-17-14(19-18-13)20-5-3-9(8-16)4-6-20/h1-2,7,9,21H,3-6,8,16H2,(H,17,18,19)
InChIKeyXEPTZTKAZRNNRL-UHFFFAOYSA-N
MW307.79 g/mol
LogP2.01
Rot. Bonds3

About 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol

3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol (PubChem CID 106500955) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol
PubChem CID106500955
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol
SMILESNCC1CCN(c2n[nH]c(-c3cc(O)ccc3Cl)n2)CC1
InChIInChI=1S/C14H18ClN5O/c15-12-2-1-10(21)7-11(12)13-17-14(19-18-13)20-5-3-9(8-16)4-6-20/h1-2,7,9,21H,3-6,8,16H2,(H,17,18,19)
InChIKeyXEPTZTKAZRNNRL-UHFFFAOYSA-N
XLogP2.01
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800729
4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 106500957
[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800626
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794246
[1-[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800613
[1-[5-(5-ethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800681
[1-[5-(3-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800753
[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800788
[1-[5-(4-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799868
1-[5-(2,5-dichlorothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107960280
[1-[5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800545

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol?
The IUPAC name of 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol (CID 106500955) is 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol.
What is the SMILES notation for 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol?
The canonical SMILES for 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol is NCC1CCN(c2n[nH]c(-c3cc(O)ccc3Cl)n2)CC1.
What is the InChIKey of 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol?
The InChIKey is XEPTZTKAZRNNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c15-12-2-1-10(21)7-11(12)13-17-14(19-18-13)20-5-3-9(8-16)4-6-20/h1-2,7,9,21H,3-6,8,16H2,(H,17,18,19).
What are the key properties of 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol?
3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol has a molecular weight of 307.79 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol is sourced from PubChem (CID 106500955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).