methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate

C17H20Cl2N4O3 — CID 155500106

IUPACmethyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate
SMILESCOC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H20Cl2N4O3/c1-26-16(25)8-15-21-17(9-2-5-14(24)12(20)6-9)23(22-15)13-4-3-10(18)7-11(13)19/h3-4,7,9,12,14,24H,2,5-6,8,20H2,1H3/t9-,12+,14+/m0/s1
InChIKeyUCGOTVHMDDYZEV-MRCXROJRSA-N
MW399.28 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate

methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 155500106) has the molecular formula C17H20Cl2N4O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate
PubChem CID155500106
Molecular FormulaC17H20Cl2N4O3
Molecular Weight399.28 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate
SMILESCOC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H20Cl2N4O3/c1-26-16(25)8-15-21-17(9-2-5-14(24)12(20)6-9)23(22-15)13-4-3-10(18)7-11(13)19/h3-4,7,9,12,14,24H,2,5-6,8,20H2,1H3/t9-,12+,14+/m0/s1
InChIKeyUCGOTVHMDDYZEV-MRCXROJRSA-N
XLogP2.25
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate with MolForge

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Related Compounds

2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetamide
CID 166615007
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate
CID 42642754
2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155498067
methyl 2-(4-chloro-2-cyclopropylphenyl)acetate
CID 174254257
(1S,2S,4S)-2-amino-4-(2,5-dichlorophenyl)cyclohexan-1-ol
CID 139433776
3-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029660
cis-(1R,3S)-3-[[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678700
5-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1-methoxypropan-2-yl)pyrazole-4-carboxamide
CID 55604750
N-tert-butyl-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029447
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
ethyl N-[2-[[5-cyclopropyl-1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 56558481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate (CID 155500106) is methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate is COC(=O)Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is UCGOTVHMDDYZEV-MRCXROJRSA-N. The full InChI is InChI=1S/C17H20Cl2N4O3/c1-26-16(25)8-15-21-17(9-2-5-14(24)12(20)6-9)23(22-15)13-4-3-10(18)7-11(13)19/h3-4,7,9,12,14,24H,2,5-6,8,20H2,1H3/t9-,12+,14+/m0/s1.
What are the key properties of methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate?
methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 399.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 155500106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).