2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

C18H19N5O2S — CID 58051140

IUPAC2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESCc1nc(-n2cnn(CC3CC3)c2=O)sc1C(=O)CCc1ccncc1
InChIInChI=1S/C18H19N5O2S/c1-12-16(15(24)5-4-13-6-8-19-9-7-13)26-17(21-12)22-11-20-23(18(22)25)10-14-2-3-14/h6-9,11,14H,2-5,10H2,1H3
InChIKeyZHAOSNWRYCXCKE-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.42
Rot. Bonds7

About 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (PubChem CID 58051140) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
PubChem CID58051140
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESCc1nc(-n2cnn(CC3CC3)c2=O)sc1C(=O)CCc1ccncc1
InChIInChI=1S/C18H19N5O2S/c1-12-16(15(24)5-4-13-6-8-19-9-7-13)26-17(21-12)22-11-20-23(18(22)25)10-14-2-3-14/h6-9,11,14H,2-5,10H2,1H3
InChIKeyZHAOSNWRYCXCKE-UHFFFAOYSA-N
XLogP2.42
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (CID 58051140) is 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is Cc1nc(-n2cnn(CC3CC3)c2=O)sc1C(=O)CCc1ccncc1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The InChIKey is ZHAOSNWRYCXCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-16(15(24)5-4-13-6-8-19-9-7-13)26-17(21-12)22-11-20-23(18(22)25)10-14-2-3-14/h6-9,11,14H,2-5,10H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one has a molecular weight of 369.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 58051140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).