N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride

C30H46ClN11O2 — CID 158061924

IUPACN,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)n1nc(-c2cccnc2)nc1N(C)C.CCN(CC)CC.CN(C)c1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C12H15N5O.C9H11N5.C6H15N.C3H5ClO/c1-4-10(18)17-12(16(2)3)14-11(15-17)9-6-5-7-13-8-9;1-14(2)9-11-8(12-13-9)7-4-3-5-10-6-7;1-4-7(5-2)6-3;1-2-3(4)5/h5-8H,4H2,1-3H3;3-6H,1-2H3,(H,11,12,13);4-6H2,1-3H3;2H2,1H3
InChIKeyFKTIUSPAOGWQDV-UHFFFAOYSA-N
MW628.23 g/mol
LogP4.90
Rot. Bonds9

About N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride

N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride (PubChem CID 158061924) has the molecular formula C30H46ClN11O2 and a molecular weight of 628.23 g/mol. Its IUPAC name is N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride.

Molecular Properties

Compound NameN,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride
PubChem CID158061924
Molecular FormulaC30H46ClN11O2
Molecular Weight628.23 g/mol
Exact Mass627.35
IUPAC NameN,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)n1nc(-c2cccnc2)nc1N(C)C.CCN(CC)CC.CN(C)c1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C12H15N5O.C9H11N5.C6H15N.C3H5ClO/c1-4-10(18)17-12(16(2)3)14-11(15-17)9-6-5-7-13-8-9;1-14(2)9-11-8(12-13-9)7-4-3-5-10-6-7;1-4-7(5-2)6-3;1-2-3(4)5/h5-8H,4H2,1-3H3;3-6H,1-2H3,(H,11,12,13);4-6H2,1-3H3;2H2,1H3
InChIKeyFKTIUSPAOGWQDV-UHFFFAOYSA-N
XLogP4.90
TPSA141.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.23
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride?
The IUPAC name of N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride (CID 158061924) is N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride.
What is the SMILES notation for N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride?
The canonical SMILES for N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride is CCC(=O)Cl.CCC(=O)n1nc(-c2cccnc2)nc1N(C)C.CCN(CC)CC.CN(C)c1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride?
The InChIKey is FKTIUSPAOGWQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O.C9H11N5.C6H15N.C3H5ClO/c1-4-10(18)17-12(16(2)3)14-11(15-17)9-6-5-7-13-8-9;1-14(2)9-11-8(12-13-9)7-4-3-5-10-6-7;1-4-7(5-2)6-3;1-2-3(4)5/h5-8H,4H2,1-3H3;3-6H,1-2H3,(H,11,12,13);4-6H2,1-3H3;2H2,1H3.
What are the key properties of N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride?
N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride has a molecular weight of 628.23 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride is sourced from PubChem (CID 158061924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).