N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide

C18H22N4O3 — CID 166253189

IUPACN-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
SMILESO=C(c1cn([C@@H]2CC[C@H]2O)nn1)N(Cc1cccc(O)c1)CC1CC1
InChIInChI=1S/C18H22N4O3/c23-14-3-1-2-13(8-14)10-21(9-12-4-5-12)18(25)15-11-22(20-19-15)16-6-7-17(16)24/h1-3,8,11-12,16-17,23-24H,4-7,9-10H2/t16-,17-/m1/s1
InChIKeyKKWRTEWPILKUER-IAGOWNOFSA-N
MW342.40 g/mol
LogP1.73
Rot. Bonds6

About N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide

N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 166253189) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
PubChem CID166253189
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
SMILESO=C(c1cn([C@@H]2CC[C@H]2O)nn1)N(Cc1cccc(O)c1)CC1CC1
InChIInChI=1S/C18H22N4O3/c23-14-3-1-2-13(8-14)10-21(9-12-4-5-12)18(25)15-11-22(20-19-15)16-6-7-17(16)24/h1-3,8,11-12,16-17,23-24H,4-7,9-10H2/t16-,17-/m1/s1
InChIKeyKKWRTEWPILKUER-IAGOWNOFSA-N
XLogP1.73
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119759570
N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 71875848
N-benzyl-1-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 26406270
(2S,5R)-5-(aminomethyl)-N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]oxolane-2-carboxamide
CID 120790738
1-(cyclopropylmethyl)-1-[(3-hydroxyphenyl)methyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 95772645
N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119759142
1-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyltriazole-4-carboxamide
CID 51100081
3-amino-N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]-3-phenylpropanamide
CID 119950843
3-amino-N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119759574
N-(cyclopropylmethyl)-N-ethyl-1-piperidin-4-yltriazole-4-carboxamide
CID 63954765
N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]morpholine-2-carboxamide;hydrochloride
CID 119759596
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide (CID 166253189) is N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide is O=C(c1cn([C@@H]2CC[C@H]2O)nn1)N(Cc1cccc(O)c1)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is KKWRTEWPILKUER-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-14-3-1-2-13(8-14)10-21(9-12-4-5-12)18(25)15-11-22(20-19-15)16-6-7-17(16)24/h1-3,8,11-12,16-17,23-24H,4-7,9-10H2/t16-,17-/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?
N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[(1R,2R)-2-hydroxycyclobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 166253189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).