(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide

C9H14N6O2S — CID 51727727

IUPAC(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC=CCn1c(N)nnc1S[C@H](C)C(=O)NC(N)=O
InChIInChI=1S/C9H14N6O2S/c1-3-4-15-7(10)13-14-9(15)18-5(2)6(16)12-8(11)17/h3,5H,1,4H2,2H3,(H2,10,13)(H3,11,12,16,17)/t5-/m1/s1
InChIKeyRNPWBUUMOWEWQN-RXMQYKEDSA-N
MW270.32 g/mol
LogP-0.28
Rot. Bonds5

About (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide

(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (PubChem CID 51727727) has the molecular formula C9H14N6O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
PubChem CID51727727
Molecular FormulaC9H14N6O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC=CCn1c(N)nnc1S[C@H](C)C(=O)NC(N)=O
InChIInChI=1S/C9H14N6O2S/c1-3-4-15-7(10)13-14-9(15)18-5(2)6(16)12-8(11)17/h3,5H,1,4H2,2H3,(H2,10,13)(H3,11,12,16,17)/t5-/m1/s1
InChIKeyRNPWBUUMOWEWQN-RXMQYKEDSA-N
XLogP-0.28
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 65294502
N-carbamoyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16510288
N-carbamoyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 3954942
(2S)-N-carbamoyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41288586
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
N-tert-butyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234598
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8938930
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4519276
2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 46618740
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900
(2R)-N-carbamoyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7869874

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide (CID 51727727) is (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is C=CCn1c(N)nnc1S[C@H](C)C(=O)NC(N)=O.
What is the InChIKey of (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
The InChIKey is RNPWBUUMOWEWQN-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H14N6O2S/c1-3-4-15-7(10)13-14-9(15)18-5(2)6(16)12-8(11)17/h3,5H,1,4H2,2H3,(H2,10,13)(H3,11,12,16,17)/t5-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide?
(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide has a molecular weight of 270.32 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 51727727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).