4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane

C20H25N5O2 — CID 144663303

IUPAC4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane
SMILESCC.Cc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C(=O)O
InChIInChI=1S/C18H19N5O2.C2H6/c1-10(2)23-9-16(21-22-23)15-7-13(8-20-17(15)19)12-4-5-14(18(24)25)11(3)6-12;1-2/h4-10H,1-3H3,(H2,19,20)(H,24,25);1-2H3
InChIKeyXUAQCVXECNLVSY-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.20
Rot. Bonds4

About 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane

4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane (PubChem CID 144663303) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane.

Molecular Properties

Compound Name4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane
PubChem CID144663303
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane
SMILESCC.Cc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C(=O)O
InChIInChI=1S/C18H19N5O2.C2H6/c1-10(2)23-9-16(21-22-23)15-7-13(8-20-17(15)19)12-4-5-14(18(24)25)11(3)6-12;1-2/h4-10H,1-3H3,(H2,19,20)(H,24,25);1-2H3
InChIKeyXUAQCVXECNLVSY-UHFFFAOYSA-N
XLogP4.20
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane?
The IUPAC name of 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane (CID 144663303) is 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane.
What is the SMILES notation for 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane?
The canonical SMILES for 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane is CC.Cc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C(=O)O.
What is the InChIKey of 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane?
The InChIKey is XUAQCVXECNLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C2H6/c1-10(2)23-9-16(21-22-23)15-7-13(8-20-17(15)19)12-4-5-14(18(24)25)11(3)6-12;1-2/h4-10H,1-3H3,(H2,19,20)(H,24,25);1-2H3.
What are the key properties of 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane?
4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane has a molecular weight of 367.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methylbenzoic acid;ethane is sourced from PubChem (CID 144663303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).