(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H25N5O2S — CID 2547464

IUPAC(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C22H25N5O2S/c1-13(2)17-7-5-6-8-18(17)27-19(16-11-9-14(3)10-12-16)25-26-22(27)30-15(4)20(28)24-21(23)29/h5-13,15H,1-4H3,(H3,23,24,28,29)/t15-/m1/s1
InChIKeyYFKVCMARQIHQTQ-OAHLLOKOSA-N
MW423.54 g/mol
LogP4.04
Rot. Bonds6

About (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2547464) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2547464
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C22H25N5O2S/c1-13(2)17-7-5-6-8-18(17)27-19(16-11-9-14(3)10-12-16)25-26-22(27)30-15(4)20(28)24-21(23)29/h5-13,15H,1-4H3,(H3,23,24,28,29)/t15-/m1/s1
InChIKeyYFKVCMARQIHQTQ-OAHLLOKOSA-N
XLogP4.04
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2547464) is (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YFKVCMARQIHQTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-13(2)17-7-5-6-8-18(17)27-19(16-11-9-14(3)10-12-16)25-26-22(27)30-15(4)20(28)24-21(23)29/h5-13,15H,1-4H3,(H3,23,24,28,29)/t15-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 423.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2547464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).