(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile

C11H15N7O — CID 108862002

IUPAC(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\Nc2ncn[nH]2)CC1
InChIInChI=1S/C11H15N7O/c1-17-2-4-18(5-3-17)10(19)9(6-12)7-13-11-14-8-15-16-11/h7-8H,2-5H2,1H3,(H2,13,14,15,16)/b9-7-
InChIKeyLMFKBSNIMXADIP-CLFYSBASSA-N
MW261.29 g/mol
LogP-0.60
Rot. Bonds3

About (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile

(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile (PubChem CID 108862002) has the molecular formula C11H15N7O and a molecular weight of 261.29 g/mol. Its IUPAC name is (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile
PubChem CID108862002
Molecular FormulaC11H15N7O
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\Nc2ncn[nH]2)CC1
InChIInChI=1S/C11H15N7O/c1-17-2-4-18(5-3-17)10(19)9(6-12)7-13-11-14-8-15-16-11/h7-8H,2-5H2,1H3,(H2,13,14,15,16)/b9-7-
InChIKeyLMFKBSNIMXADIP-CLFYSBASSA-N
XLogP-0.60
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(Z)-N-butan-2-yl-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108834527
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-2-cyano-N-cyclododecyl-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108862748
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
N-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862047
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108844530
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethylamino)prop-2-enenitrile
CID 108861898
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851244
(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861815

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile (CID 108862002) is (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C\Nc2ncn[nH]2)CC1.
What is the InChIKey of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile?
The InChIKey is LMFKBSNIMXADIP-CLFYSBASSA-N. The full InChI is InChI=1S/C11H15N7O/c1-17-2-4-18(5-3-17)10(19)9(6-12)7-13-11-14-8-15-16-11/h7-8H,2-5H2,1H3,(H2,13,14,15,16)/b9-7-.
What are the key properties of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile?
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile has a molecular weight of 261.29 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enenitrile is sourced from PubChem (CID 108862002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).