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

C16H27N9O — CID 70788840

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCn2cnnn2)CC1
InChIInChI=1S/C16H27N9O/c1-4-25-14(11-22(2)3)18-19-16(25)13-5-8-23(9-6-13)15(26)7-10-24-12-17-20-21-24/h12-13H,4-11H2,1-3H3
InChIKeyXHFRBJKDSIPBCP-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.14
Rot. Bonds7

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

1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 70788840) has the molecular formula C16H27N9O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID70788840
Molecular FormulaC16H27N9O
Molecular Weight361.45 g/mol
Exact Mass361.23
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)CCn2cnnn2)CC1
InChIInChI=1S/C16H27N9O/c1-4-25-14(11-22(2)3)18-19-16(25)13-5-8-23(9-6-13)15(26)7-10-24-12-17-20-21-24/h12-13H,4-11H2,1-3H3
InChIKeyXHFRBJKDSIPBCP-UHFFFAOYSA-N
XLogP0.14
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 70788840) is 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is CCn1c(CN(C)C)nnc1C1CCN(C(=O)CCn2cnnn2)CC1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is XHFRBJKDSIPBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N9O/c1-4-25-14(11-22(2)3)18-19-16(25)13-5-8-23(9-6-13)15(26)7-10-24-12-17-20-21-24/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 361.45 g/mol, XLogP of 0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 70788840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).