2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide

C19H23N7O2 — CID 46881615

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide
SMILESNc1ncn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIInChI=1S/C19H23N7O2/c20-19-23-13-26(25-19)12-18(28)24-16-5-3-14(4-6-16)7-9-22-11-17(27)15-2-1-8-21-10-15/h1-6,8,10,13,17,22,27H,7,9,11-12H2,(H2,20,25)(H,24,28)/t17-/m0/s1
InChIKeyQAJQFWYRAMOYGX-KRWDZBQOSA-N
MW381.44 g/mol
LogP0.76
Rot. Bonds9

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide (PubChem CID 46881615) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide
PubChem CID46881615
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide
SMILESNc1ncn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIInChI=1S/C19H23N7O2/c20-19-23-13-26(25-19)12-18(28)24-16-5-3-14(4-6-16)7-9-22-11-17(27)15-2-1-8-21-10-15/h1-6,8,10,13,17,22,27H,7,9,11-12H2,(H2,20,25)(H,24,28)/t17-/m0/s1
InChIKeyQAJQFWYRAMOYGX-KRWDZBQOSA-N
XLogP0.76
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide (CID 46881615) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide is Nc1ncn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide?
The InChIKey is QAJQFWYRAMOYGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N7O2/c20-19-23-13-26(25-19)12-18(28)24-16-5-3-14(4-6-16)7-9-22-11-17(27)15-2-1-8-21-10-15/h1-6,8,10,13,17,22,27H,7,9,11-12H2,(H2,20,25)(H,24,28)/t17-/m0/s1.
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide has a molecular weight of 381.44 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 46881615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).