1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C16H22N10O — CID 72912932

IUPAC1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCn1c(Cn2cccn2)nnc1C1CCCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C16H22N10O/c1-23-14(11-25-8-3-6-18-25)19-20-16(23)13-4-2-7-24(10-13)15(27)5-9-26-12-17-21-22-26/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3
InChIKeyQEVNONCFKHEKBH-UHFFFAOYSA-N
MW370.42 g/mol
LogP-0.16
Rot. Bonds6

About 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 72912932) has the molecular formula C16H22N10O and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID72912932
Molecular FormulaC16H22N10O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCn1c(Cn2cccn2)nnc1C1CCCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C16H22N10O/c1-23-14(11-25-8-3-6-18-25)19-20-16(23)13-4-2-7-24(10-13)15(27)5-9-26-12-17-21-22-26/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3
InChIKeyQEVNONCFKHEKBH-UHFFFAOYSA-N
XLogP-0.16
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 72912932) is 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is Cn1c(Cn2cccn2)nnc1C1CCCN(C(=O)CCn2cnnn2)C1.
What is the InChIKey of 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is QEVNONCFKHEKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N10O/c1-23-14(11-25-8-3-6-18-25)19-20-16(23)13-4-2-7-24(10-13)15(27)5-9-26-12-17-21-22-26/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3.
What are the key properties of 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 370.42 g/mol, XLogP of -0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 72912932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).