1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide

C18H22N8O2 — CID 94805716

IUPAC1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide
SMILESC[C@@H](NC(=O)NCCc1nccn1C)c1ccc(-n2cc(C(N)=O)nn2)cc1
InChIInChI=1S/C18H22N8O2/c1-12(22-18(28)21-8-7-16-20-9-10-25(16)2)13-3-5-14(6-4-13)26-11-15(17(19)27)23-24-26/h3-6,9-12H,7-8H2,1-2H3,(H2,19,27)(H2,21,22,28)/t12-/m1/s1
InChIKeyZZACXKKYFNUAHQ-GFCCVEGCSA-N
MW382.43 g/mol
LogP0.70
Rot. Bonds7

About 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide

1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide (PubChem CID 94805716) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide
PubChem CID94805716
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide
SMILESC[C@@H](NC(=O)NCCc1nccn1C)c1ccc(-n2cc(C(N)=O)nn2)cc1
InChIInChI=1S/C18H22N8O2/c1-12(22-18(28)21-8-7-16-20-9-10-25(16)2)13-3-5-14(6-4-13)26-11-15(17(19)27)23-24-26/h3-6,9-12H,7-8H2,1-2H3,(H2,19,27)(H2,21,22,28)/t12-/m1/s1
InChIKeyZZACXKKYFNUAHQ-GFCCVEGCSA-N
XLogP0.70
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(1S)-1-(naphthalene-1-carbonylamino)ethyl]phenyl]triazole-4-carboxamide
CID 94063227
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
1-[4-[(1R)-1-(3-propan-2-yloxypropanoylamino)ethyl]phenyl]triazole-4-carboxamide
CID 94802267
1-[4-[1-[(2-oxoimidazolidine-4-carbonyl)amino]ethyl]phenyl]triazole-4-carboxamide
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1-[4-[1-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]ethyl]phenyl]triazole-4-carboxamide
CID 56829402
4-[1-[2-(1-methylimidazol-2-yl)ethylamino]ethyl]phenol
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1-[4-[(1R)-1-[[2-[(2R)-oxolan-2-yl]acetyl]amino]ethyl]phenyl]triazole-4-carboxamide
CID 94032802
1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide
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3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 82003366
1-(4-propan-2-ylphenyl)triazole-4-carbohydrazide
CID 112708395
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
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2-[4-(aminomethyl)triazol-1-yl]-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide (CID 94805716) is 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide is C[C@@H](NC(=O)NCCc1nccn1C)c1ccc(-n2cc(C(N)=O)nn2)cc1.
What is the InChIKey of 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide?
The InChIKey is ZZACXKKYFNUAHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-12(22-18(28)21-8-7-16-20-9-10-25(16)2)13-3-5-14(6-4-13)26-11-15(17(19)27)23-24-26/h3-6,9-12H,7-8H2,1-2H3,(H2,19,27)(H2,21,22,28)/t12-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide?
1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 94805716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).