(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane

C18H27N5 — CID 143915077

IUPAC(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane
SMILESCC.[H]/N=C(/C=C\C(=C)/C(=C/C=C/C)N/C=C/CC)n1cncn1
InChIInChI=1S/C16H21N5.C2H6/c1-4-6-8-15(19-11-7-5-2)14(3)9-10-16(17)21-13-18-12-20-21;1-2/h4,6-13,17,19H,3,5H2,1-2H3;1-2H3/b6-4+,10-9-,11-7+,15-8-,17-16-;
InChIKeyLZRRDUHVSFTNQL-OTJLOPKZSA-N
MW313.45 g/mol
LogP4.22
Rot. Bonds7

About (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane

(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane (PubChem CID 143915077) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane.

Molecular Properties

Compound Name(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane
PubChem CID143915077
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane
SMILESCC.[H]/N=C(/C=C\C(=C)/C(=C/C=C/C)N/C=C/CC)n1cncn1
InChIInChI=1S/C16H21N5.C2H6/c1-4-6-8-15(19-11-7-5-2)14(3)9-10-16(17)21-13-18-12-20-21;1-2/h4,6-13,17,19H,3,5H2,1-2H3;1-2H3/b6-4+,10-9-,11-7+,15-8-,17-16-;
InChIKeyLZRRDUHVSFTNQL-OTJLOPKZSA-N
XLogP4.22
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E,5E)-5-ethylidene-4-prop-2-enylidene-6-(1,2,4-triazol-1-yl)pyrimidine
CID 134443327
1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
CID 135233074
(4Z)-N-ethyl-6-methyl-3-methylidene-5-(5-methyl-1,2,4-triazol-1-yl)hepta-1,4,6-trien-2-amine
CID 143342785
N-methyl-5-(1,2,4-triazol-1-ylmethyl)cyclohepta-1,4,6-trien-1-amine
CID 144055284
3-(1,2,4-Triazol-1-ylmethyl)cyclohepta-1,3,6-trien-1-amine
CID 144055510
(Z)-N,3-dimethyl-1-[2-[(E)-prop-1-enyl]-1,2,4-triazol-3-yl]but-1-en-2-amine
CID 174358222
(2Z,4E)-N-methyl-4-(1,2,4-triazol-1-yl)hepta-2,4-dien-1-amine
CID 143413627
N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,6-trien-1-amine
CID 143413658
N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine
CID 143413723
(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine
CID 143915078

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane?
The IUPAC name of (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane (CID 143915077) is (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane.
What is the SMILES notation for (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane?
The canonical SMILES for (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane is CC.[H]/N=C(/C=C\C(=C)/C(=C/C=C/C)N/C=C/CC)n1cncn1.
What is the InChIKey of (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane?
The InChIKey is LZRRDUHVSFTNQL-OTJLOPKZSA-N. The full InChI is InChI=1S/C16H21N5.C2H6/c1-4-6-8-15(19-11-7-5-2)14(3)9-10-16(17)21-13-18-12-20-21;1-2/h4,6-13,17,19H,3,5H2,1-2H3;1-2H3/b6-4+,10-9-,11-7+,15-8-,17-16-;.
What are the key properties of (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane?
(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane has a molecular weight of 313.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane is sourced from PubChem (CID 143915077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).