1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

C10H13N5O3 — CID 55029605

IUPAC1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C(C)C)o1
InChIInChI=1S/C10H13N5O3/c1-5(2)9-8(10(16)17)13-14-15(9)4-7-12-11-6(3)18-7/h5H,4H2,1-3H3,(H,16,17)
InChIKeyBLRJJDPKRSFJJT-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.84
Rot. Bonds4

About 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 55029605) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID55029605
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C(C)C)o1
InChIInChI=1S/C10H13N5O3/c1-5(2)9-8(10(16)17)13-14-15(9)4-7-12-11-6(3)18-7/h5H,4H2,1-3H3,(H,16,17)
InChIKeyBLRJJDPKRSFJJT-UHFFFAOYSA-N
XLogP0.84
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 55029608
1-[2-(3-Methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55029649
5-Cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55029745
5-Ethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55029869
1-(Oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 55030051
1-(2-Amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62053680
1-[1-(Dimethylamino)-1-oxopropan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62053682
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62053700
1-[2-(Diethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62053848
1-(2-Oxo-2-pyrrolidin-1-ylethyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62054016
1-(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62054017
1-[2-(Dimethylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054178

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 55029605) is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is Cc1nnc(Cn2nnc(C(=O)O)c2C(C)C)o1.
What is the InChIKey of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is BLRJJDPKRSFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-5(2)9-8(10(16)17)13-14-15(9)4-7-12-11-6(3)18-7/h5H,4H2,1-3H3,(H,16,17).
What are the key properties of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 55029605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).