3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one

C14H18N6O2S — CID 70745268

IUPAC3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C14H18N6O2S/c1-10-11(23-9-16-10)2-3-12(21)19-4-6-20(7-5-19)14(22)13-15-8-17-18-13/h8-9H,2-7H2,1H3,(H,15,17,18)
InChIKeyPFMWOOPQSKKBPQ-UHFFFAOYSA-N
MW334.41 g/mol
LogP0.49
Rot. Bonds4

About 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one

3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 70745268) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID70745268
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC Name3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C14H18N6O2S/c1-10-11(23-9-16-10)2-3-12(21)19-4-6-20(7-5-19)14(22)13-15-8-17-18-13/h8-9H,2-7H2,1H3,(H,15,17,18)
InChIKeyPFMWOOPQSKKBPQ-UHFFFAOYSA-N
XLogP0.49
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one (CID 70745268) is 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one is Cc1ncsc1CCC(=O)N1CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is PFMWOOPQSKKBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S/c1-10-11(23-9-16-10)2-3-12(21)19-4-6-20(7-5-19)14(22)13-15-8-17-18-13/h8-9H,2-7H2,1H3,(H,15,17,18).
What are the key properties of 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 334.41 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70745268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).