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

C10H14N6O — CID 108834527

IUPAC(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1ncn[nH]1
InChIInChI=1S/C10H14N6O/c1-3-7(2)15-9(17)8(4-11)5-12-10-13-6-14-16-10/h5-7H,3H2,1-2H3,(H,15,17)(H2,12,13,14,16)/b8-5-
InChIKeyJJLMLNNRRXEVFT-YVMONPNESA-N
MW234.26 g/mol
LogP0.54
Rot. Bonds5

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

(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (PubChem CID 108834527) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
PubChem CID108834527
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1ncn[nH]1
InChIInChI=1S/C10H14N6O/c1-3-7(2)15-9(17)8(4-11)5-12-10-13-6-14-16-10/h5-7H,3H2,1-2H3,(H,15,17)(H2,12,13,14,16)/b8-5-
InChIKeyJJLMLNNRRXEVFT-YVMONPNESA-N
XLogP0.54
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.54
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'}

Analyze (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide with MolForge

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Related Compounds

(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
(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-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108862748
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985
(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108834437
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile
CID 108862002
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108840848
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108844530
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108850125

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide (CID 108834527) is (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\Nc1ncn[nH]1.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
The InChIKey is JJLMLNNRRXEVFT-YVMONPNESA-N. The full InChI is InChI=1S/C10H14N6O/c1-3-7(2)15-9(17)8(4-11)5-12-10-13-6-14-16-10/h5-7H,3H2,1-2H3,(H,15,17)(H2,12,13,14,16)/b8-5-.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide?
(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide has a molecular weight of 234.26 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide is sourced from PubChem (CID 108834527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).