4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid

C16H18ClF3N4O3 — CID 166300274

IUPAC4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(Cl)c(Cn2cc(CC3CCCN3)nn2)c1
InChIInChI=1S/C14H17ClN4O.C2HF3O2/c15-14-4-3-13(20)6-10(14)8-19-9-12(17-18-19)7-11-2-1-5-16-11;3-2(4,5)1(6)7/h3-4,6,9,11,16,20H,1-2,5,7-8H2;(H,6,7)
InChIKeyCDBXZRVHLQIYPZ-UHFFFAOYSA-N
MW406.79 g/mol
LogP2.61
Rot. Bonds4

About 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid

4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 166300274) has the molecular formula C16H18ClF3N4O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid
PubChem CID166300274
Molecular FormulaC16H18ClF3N4O3
Molecular Weight406.79 g/mol
Exact Mass406.10
IUPAC Name4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(Cl)c(Cn2cc(CC3CCCN3)nn2)c1
InChIInChI=1S/C14H17ClN4O.C2HF3O2/c15-14-4-3-13(20)6-10(14)8-19-9-12(17-18-19)7-11-2-1-5-16-11;3-2(4,5)1(6)7/h3-4,6,9,11,16,20H,1-2,5,7-8H2;(H,6,7)
InChIKeyCDBXZRVHLQIYPZ-UHFFFAOYSA-N
XLogP2.61
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-ethyltriazol-4-yl)methyl]piperidine
CID 115020003
1-(3-methylphenyl)-3-[4-(piperidin-2-ylmethyl)triazol-1-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 166267079
2-(pyrrolidin-2-ylmethyl)benzene-1,4-diol
CID 117283565
5-chloro-2-[[4-(piperidin-2-ylmethyl)triazol-1-yl]methyl]-1-propan-2-ylbenzimidazole
CID 167757109
[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 65318810
2-chloro-N-cyclopropyl-5-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106599315
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
6-chloro-2,3-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117372352
N-phenylsulfanyl-1-pyrrolidin-2-ylmethanamine;2,2,2-trifluoroacetic acid
CID 143059763
2-(3,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 63045287
3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
CID 17389918
2-chloro-4-(piperidin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117473840

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid (CID 166300274) is 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1ccc(Cl)c(Cn2cc(CC3CCCN3)nn2)c1.
What is the InChIKey of 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is CDBXZRVHLQIYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O.C2HF3O2/c15-14-4-3-13(20)6-10(14)8-19-9-12(17-18-19)7-11-2-1-5-16-11;3-2(4,5)1(6)7/h3-4,6,9,11,16,20H,1-2,5,7-8H2;(H,6,7).
What are the key properties of 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 406.79 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-(pyrrolidin-2-ylmethyl)triazol-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166300274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).