(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide

C18H28N6O — CID 108862748

IUPAC(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncn[nH]1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C18H28N6O/c19-12-15(13-20-18-21-14-22-24-18)17(25)23-16-10-8-6-4-2-1-3-5-7-9-11-16/h13-14,16H,1-11H2,(H,23,25)(H2,20,21,22,24)/b15-13-
InChIKeyZEZHQTFTPVJGPN-SQFISAMPSA-N
MW344.46 g/mol
LogP3.41
Rot. Bonds4

About (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide

(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (PubChem CID 108862748) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
PubChem CID108862748
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncn[nH]1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C18H28N6O/c19-12-15(13-20-18-21-14-22-24-18)17(25)23-16-10-8-6-4-2-1-3-5-7-9-11-16/h13-14,16H,1-11H2,(H,23,25)(H2,20,21,22,24)/b15-13-
InChIKeyZEZHQTFTPVJGPN-SQFISAMPSA-N
XLogP3.41
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
N-cyclopentyl-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108506010
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxyanilino)prop-2-enamide
CID 108835427
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851244
(Z)-2-cyano-N-cyclododecyl-3-(pyridin-3-ylamino)prop-2-enamide
CID 108862706
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608
(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
CID 108862661
(Z)-2-cyano-N-cyclohexyl-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108831459
4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835416

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (CID 108862748) is (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is N#C/C(=C/Nc1ncn[nH]1)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The InChIKey is ZEZHQTFTPVJGPN-SQFISAMPSA-N. The full InChI is InChI=1S/C18H28N6O/c19-12-15(13-20-18-21-14-22-24-18)17(25)23-16-10-8-6-4-2-1-3-5-7-9-11-16/h13-14,16H,1-11H2,(H,23,25)(H2,20,21,22,24)/b15-13-.
What are the key properties of (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide has a molecular weight of 344.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is sourced from PubChem (CID 108862748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).